diff --git a/.gitattributes b/.gitattributes
index 3253ab2135c6f440c7392fdc216909b2c2ece4ad..339ac27a7c62090422b7ceb7294d72f24151595d 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -1298,3 +1298,342 @@ data/b3lyp_pm6_chon500nosalt/train/120015595-120503735.json filter=lfs diff=lfs
 data/b3lyp_pm6_chon500nosalt/train/120503737-121013252.json filter=lfs diff=lfs merge=lfs -text
 data/b3lyp_pm6_chon500nosalt/train/121013253-121433756.json filter=lfs diff=lfs merge=lfs -text
 data/b3lyp_pm6_chon500nosalt/train/121433757-121494125.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/000000001-000315293.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/000315294-000644685.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/000644686-000877840.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/000877841-001149347.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/001149349-001433695.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/001433696-001771360.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/001771363-002162392.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/002162394-002484418.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/002484420-002773837.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/002773838-003056763.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/003056772-003350669.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/003350670-003666717.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/003666719-003952308.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/003952310-004277328.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/004277329-004600410.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/004600412-004890603.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/004890604-005194948.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/005194949-005568909.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/005568919-006054670.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/006054671-006501928.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/006501929-007040340.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/007040343-007351087.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/007351088-007616418.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/007616420-007847770.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/007847771-008086316.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/008086318-008320244.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/008320245-008568051.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/008568052-008826566.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/008826567-009081893.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/009081894-009341537.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/009341538-009615887.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/009615888-010002051.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/010002052-010355752.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/010355753-010682394.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/010682395-011014317.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/011014318-011359166.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/011359167-011702376.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/011702377-012104865.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/012104866-012961163.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/012961164-013883793.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/013883794-015053435.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/015053436-015966166.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/015966173-016333999.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/016334000-016577019.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/016577020-016891419.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/016891420-017201143.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/017201144-017501191.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/017501192-018004912.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/018004913-018285883.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/018285884-018675221.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/018675223-019058911.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/019058912-019419544.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/019419545-019723329.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/019723330-020115649.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/020115650-020485959.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/020485965-020867477.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/020867478-021161495.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/021161496-021566908.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/021566909-021991553.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/021991554-022399363.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/022399365-022761014.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/022761015-023241059.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/023241060-023611937.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/023611938-024109920.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/024109921-024413558.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/024413559-024630775.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/024630777-024913658.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/024913659-025265574.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/025265575-025651617.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/025651618-026204048.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/026204049-026901545.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/026901546-027848945.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/027848946-028449892.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/028449896-028945217.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/028945218-029788002.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/029788003-030728724.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/030728727-031982309.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/031982313-033840533.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/033840537-035758128.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/035758129-037992030.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/037992031-039372728.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/039372729-040152447.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/040152448-040800230.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/040800231-041235007.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/041235009-042093109.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/042093132-042589041.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/042589042-042863794.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/042863797-043083120.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/043083121-043310916.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/043310917-043539311.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/043539312-043769649.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/043769650-044072610.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/044072611-044454898.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/044454900-045173075.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/045173076-045603914.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/045603915-045835461.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/045835462-046082946.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/046082947-046358934.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/046358935-046662491.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/046662492-047005405.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/047005406-048861549.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/048861554-049885107.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/049885108-050940739.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/050940740-051194652.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/051194653-051455408.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/051455409-051807975.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/051807976-052085657.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/052085658-052358463.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/052358464-052628439.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/052628441-052890992.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/052890994-053177030.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/053177031-053496729.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/053496732-053764552.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/053764554-054126697.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/054126698-054489419.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/054489421-054819897.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/054819898-055045212.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/055045213-055271197.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/055271198-055485869.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/055485870-055701603.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/055701604-055926392.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/055926393-056149274.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/056149275-056375129.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/056375130-056597434.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/056597436-056871467.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/056871468-057145676.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/057145677-057466746.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/057466747-057831745.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/057831746-058171311.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/058171312-058513815.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/058513817-058883667.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/058883669-059256435.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/059256436-059607206.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/059607207-059969142.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/059969143-060282720.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/060282721-060500381.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/060500382-060728538.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/060728539-060960297.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/060960298-061192244.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/061192245-061419626.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/061419627-061641997.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/061641998-061863524.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/061863525-062082079.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/062082080-062301976.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/062301977-062518745.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/062518746-062738945.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/062738946-062963059.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/062963060-063181393.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/063181394-063400891.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/063400892-063661634.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/063661635-063885888.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/063885889-064106082.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/064106083-064338001.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/064338002-064560902.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/064560903-064779495.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/064779496-064994030.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/064994031-065228276.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/065228277-065465220.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/065465221-065703925.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/065703926-065936587.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/065936588-066177381.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/066177383-066428262.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/066428264-066738121.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/066738122-067094352.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/067094355-067440112.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/067440118-067805381.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/067805382-068154758.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/068154759-068475889.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/068475890-068820202.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/068820203-069166906.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/069166907-069506822.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/069506825-069858855.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/069858856-070231468.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/070231469-070581275.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/070581276-070860359.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/070860361-071180165.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/071180166-071515869.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/071515877-071829775.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/071829776-072047957.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/072047958-072703682.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/072703683-073896446.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/073896447-075430756.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/075430757-076926543.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/076926544-078815576.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/078815577-079038561.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/079038562-079257302.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/079257303-079492105.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/079492107-079729186.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/079729187-079962202.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/079962203-080197472.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/080197473-080421117.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/080421118-080656445.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/080656446-080896329.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/080896330-081119215.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/081119216-081361025.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/081361026-081631255.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/081631256-081865905.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/081865906-082081967.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/082081968-082294983.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/082294984-082506304.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/082506305-082725984.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/082725985-082987911.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/082987917-083216205.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/083216206-083436034.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/083436035-083642695.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/083642696-083863485.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/083863486-084084466.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/084084467-084308808.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/084308809-084522021.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/084522022-084754773.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/084754774-086609369.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/086609370-086911062.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/086911063-087225760.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/087225761-087659461.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/087659465-088112798.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/088112799-088553627.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/088553629-088958340.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/088958345-089313416.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/089313417-089665629.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/089665631-090023507.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/090023508-090388905.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/090388907-090640655.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/090640656-091016706.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/091016711-091372505.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/091372506-091700194.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/091700196-091968384.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/091968385-092271366.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/092271367-092501121.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/092501122-092720337.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/092720338-092944132.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/092944133-093177632.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/093177633-093396460.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/093396461-093622801.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/093622802-093846079.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/093846080-094062700.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/094062701-094274836.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/094274837-094486834.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/094486835-094698276.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/094698277-094922270.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/094922271-095133068.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/095133069-095341104.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/095341105-095555992.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/095555993-095770360.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/095770361-095978905.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/095978906-096186489.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/096186490-096392837.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/096392838-096602104.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/096602105-096805970.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/096805971-097016602.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/097016603-097227558.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/097227559-097441252.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/097441255-097657361.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/097657362-097882808.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/097882811-098297408.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/098297409-098654828.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/098654832-098898994.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/098898996-099130444.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/099130445-099353754.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/099353755-099585524.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/099585525-099883236.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/099883237-100127352.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/100127353-100479317.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/100479319-100806417.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/100806418-101194936.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/101194937-101603546.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/101603547-101989629.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/101989630-102369345.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/102369348-102672538.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/102672539-102921717.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/102921718-103151953.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/103151954-103381119.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/103381120-103709891.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/103709892-103955281.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/103955282-104183439.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/104183440-104429165.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/104429166-104666678.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/104666680-104916152.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/104916153-105160166.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/105160167-105406732.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/105406733-105637827.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/105637828-105858907.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/105858908-106086250.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/106086251-106320601.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/106320602-106557095.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/106557096-106788453.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/106788454-107034246.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/107034248-107270814.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/107270815-107509281.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/107509282-107811252.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/107811254-108121655.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/108121656-108425392.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/108425393-108640638.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/108640639-108903082.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/108903083-109114822.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/109114823-109322261.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/109322262-109655399.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/109655401-109971100.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/109971101-110221964.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/110221965-110430462.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/110430463-110640374.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/110640375-110848604.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/110848605-111172149.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/111172151-111505542.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/111505543-111878499.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/111878501-112265667.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/112265669-112503052.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/112503053-112727095.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/112727096-112946976.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/112946977-113157457.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/113157458-113392301.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/113392302-113634451.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/113634452-113880296.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/113880297-114141583.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/114141584-114402115.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/114402116-114640166.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/114640168-114910413.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/114910414-115135977.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/115135978-115366525.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/115366527-115599236.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/115599237-115841644.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/115841645-116081229.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/116081230-116303275.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/116303276-116543878.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/116543879-116771894.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/116771895-117002191.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/117002192-117238717.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/117238718-117456414.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/117456415-117798278.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/117798279-118144135.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/118144137-118485654.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/118485655-118809366.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/118809367-119110211.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/119110212-119413608.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/119413610-119891271.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/119891273-120281506.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/120281507-120651361.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/120651363-121026026.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/121026027-121272957.json filter=lfs diff=lfs merge=lfs -text
+data/b3lyp_pm6_chnopsfcl500nosalt/train/121272958-121494125.json filter=lfs diff=lfs merge=lfs -text
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/000000001-000315293.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000000001-000315293.json
new file mode 100644
index 0000000000000000000000000000000000000000..4b575e08309a19af86ef10e72e15b7c1d5efd991
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000000001-000315293.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1aa179678be18a33ae13ad9831af5923d4c8b9071094b1f97fbf7f84fcbb2434
+size 4030028228
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/000315294-000644685.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000315294-000644685.json
new file mode 100644
index 0000000000000000000000000000000000000000..c01d8564f297f4e9107ea96af417b6a97a192c7f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000315294-000644685.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d5e9b1a899387404abc255c44faf04dfaa4bfee8ab8bd65b8fd70c49736fc22d
+size 4374156225
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/000644686-000877840.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000644686-000877840.json
new file mode 100644
index 0000000000000000000000000000000000000000..13d928506af63a066355c4212f13e8cace1416bc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000644686-000877840.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:095c2a7b8cffac276744f2d43f49a9212663b1f5af0fbc5ba29674fbd2f6a1d2
+size 4401605438
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/000877841-001149347.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000877841-001149347.json
new file mode 100644
index 0000000000000000000000000000000000000000..57478941455e4d46667e5e0e253762a03ebde27e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/000877841-001149347.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e46313720ebf8e11a2002562ef55cbd760d3d41d261c00ec80c7e6e556d7f8fb
+size 5210065987
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/001149349-001433695.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001149349-001433695.json
new file mode 100644
index 0000000000000000000000000000000000000000..d7f257670dd15878e23f00d14d47c349a81fa063
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001149349-001433695.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d794ed3b4d3767c5ecca6a62fa04ac8077b3bc59a226cc5cc58fd82342c8baf3
+size 5548184280
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/001433696-001771360.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001433696-001771360.json
new file mode 100644
index 0000000000000000000000000000000000000000..9d36d5fcd5c8dad65763b05ff6d90529240198e2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001433696-001771360.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:dd3ffbc0c1ac25c3379fe4f46f3e809105e4565ad241624e06105bf98a5f8b4b
+size 5474142581
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/001771363-002162392.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001771363-002162392.json
new file mode 100644
index 0000000000000000000000000000000000000000..7ce3bef2dd775e3b92e22ddc1ce35d53cee3a361
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/001771363-002162392.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:76fbf6a55b439d55fa552c9359712ef51e55bf21a7c883fc96c3727dc58e45bc
+size 5553443969
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/002162394-002484418.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002162394-002484418.json
new file mode 100644
index 0000000000000000000000000000000000000000..7a10f84dd7dbe01ab9c8e1c6d2791d1d1f85f461
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002162394-002484418.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:065db62c2c8a2d8bc94e418a6e1c65d21913f124e807bf030802175b2367d65d
+size 5289350181
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/002484420-002773837.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002484420-002773837.json
new file mode 100644
index 0000000000000000000000000000000000000000..02ddaec956ed87b2535cb5b7704de14f5d18c784
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002484420-002773837.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:558d9d8568e8f367839dbc104cc9d095b8144eeaa47e21a314102d763bf40dcf
+size 5089801861
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/002773838-003056763.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002773838-003056763.json
new file mode 100644
index 0000000000000000000000000000000000000000..4dd4ec8714c82c8e3f8ba2e83f1fa3a06422cc92
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/002773838-003056763.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:75621c5cc456062e0c7876f5250d674bd8120fba2c8aaed39f6159e8c53f7322
+size 5009185978
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/003056772-003350669.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003056772-003350669.json
new file mode 100644
index 0000000000000000000000000000000000000000..e0311ecd34e4dd843c5fcb3cba7f46316a2d4c0d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003056772-003350669.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f0ff60869eeee15c0f835d2c54a48814459ce496fbe2bbd4c7dfb4cfc089472b
+size 5551569145
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/003350670-003666717.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003350670-003666717.json
new file mode 100644
index 0000000000000000000000000000000000000000..39c2e9d2243f8540f087c72a15e64929e27b6915
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003350670-003666717.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bd11f013f03e55d053aa7f301775a0dcad67625b4ebb8dc698fb96fbfde8de2a
+size 5505631619
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/003666719-003952308.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003666719-003952308.json
new file mode 100644
index 0000000000000000000000000000000000000000..040cb5b1ba28223cb64edecf30c65ab1db3471e4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003666719-003952308.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c19499a9abe0d817e40fac4c7305b4de1ffd551ec6247b6817e697300bbb1a0
+size 5491449810
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/003952310-004277328.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003952310-004277328.json
new file mode 100644
index 0000000000000000000000000000000000000000..a4981a73c09a90d91ffd950f9a6b430ba8b5b9e7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/003952310-004277328.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ac0782a89d3579df5de29ce0b9d101b30ea4450ccbe53988552847a81f8040a1
+size 5511732149
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/004277329-004600410.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004277329-004600410.json
new file mode 100644
index 0000000000000000000000000000000000000000..0693e0b8af94c3a5cc98459ec53810f672391a64
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004277329-004600410.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:93fe54b70e088900a9568623307d214aa6f52c5bb2df55b594b7bd0d596e31d5
+size 5499099615
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/004600412-004890603.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004600412-004890603.json
new file mode 100644
index 0000000000000000000000000000000000000000..0c6202a14d4c9b31c4013ec98951ec0145aa494b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004600412-004890603.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f65a09b1fa82d7f296b95b4fd26847c13cbcd2d3faf4698882566e4ddd5a4bd2
+size 5466046928
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/004890604-005194948.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004890604-005194948.json
new file mode 100644
index 0000000000000000000000000000000000000000..0d20d3c037e398503be3f7f6b62b990d3ddd6ff3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/004890604-005194948.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f960794fda0f0f1fdce981357d7c01d534b6993b091705148be536c38fbb19be
+size 5517591317
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/005194949-005568909.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/005194949-005568909.json
new file mode 100644
index 0000000000000000000000000000000000000000..7aa1fd585b51e3f8efef41eceb72790784e6354c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/005194949-005568909.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:746e913e5ffa06320f9d015aeb078473532e2054da2c6fbb2b7c0dcf66b8b3b0
+size 5056727643
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/005568919-006054670.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/005568919-006054670.json
new file mode 100644
index 0000000000000000000000000000000000000000..c67a8b218ea301cc47eb7174276ed7f28188f380
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/005568919-006054670.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:dbc86bdb23c3eec17c26865d7ff0d7df88cfb0408f2188ef03094f8771ddad55
+size 5376053424
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/006054671-006501928.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/006054671-006501928.json
new file mode 100644
index 0000000000000000000000000000000000000000..cbc7a62ac95f18b4b1a47d818008861c2f43dd5f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/006054671-006501928.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:eb6a3f12a321a132d7be719e248f215ee9af7ee4005c8d86d481ffe89c4bdb8a
+size 5246633767
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/006501929-007040340.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/006501929-007040340.json
new file mode 100644
index 0000000000000000000000000000000000000000..48af4c76108b23f681a3d03ff97ef268e2bd2e19
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/006501929-007040340.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:320f7d51687c91220370466ecc0bad988be54bd838c89f60c77c7a71899a4c41
+size 5218037057
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/007040343-007351087.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007040343-007351087.json
new file mode 100644
index 0000000000000000000000000000000000000000..b7b76f09770f6af3db432bd18e73a8d7240b858d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007040343-007351087.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b8f616ba0b29c95a4e6f80a7ac2ef3d536db9b51c4098789a27930f0e34c3c2c
+size 5236028346
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/007351088-007616418.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007351088-007616418.json
new file mode 100644
index 0000000000000000000000000000000000000000..00e533c4d076832566d5221312cde358441f2378
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007351088-007616418.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ac0ce9071e80dd00051a507612eb90946557e0342a95438b849bbdfe1ffc3567
+size 5302011938
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/007616420-007847770.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007616420-007847770.json
new file mode 100644
index 0000000000000000000000000000000000000000..29a436041a43772dade03cf783e0853371469b8f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007616420-007847770.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:528d70fd671eb28cc896ace1ec66cf0c537d6fc8755f0833d7449f15aaf00b5c
+size 5281887842
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/007847771-008086316.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007847771-008086316.json
new file mode 100644
index 0000000000000000000000000000000000000000..97fb83b9964f2c5fed5ad08f289af03425604bc2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/007847771-008086316.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0af0203a40ca5eb896187912a3300170517999fd3700c6a3ecf2a4a90d3f951d
+size 5285710208
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/008086318-008320244.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008086318-008320244.json
new file mode 100644
index 0000000000000000000000000000000000000000..5b9c4f69930ae58e8cff9f6b71a0b39b9cf83aae
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008086318-008320244.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aed3c4638db176d6b1f936fd5980dede481d55fafa8446faee41071bbd92affb
+size 5304271600
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/008320245-008568051.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008320245-008568051.json
new file mode 100644
index 0000000000000000000000000000000000000000..e3327e43ae1fecb19d8234a3030baaf4b2c2c0f9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008320245-008568051.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cb13fbef146a1f6cf5c8c686fd9dcdcaa6ca75be02e6cc96e94ca901436a0523
+size 5328567286
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/008568052-008826566.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008568052-008826566.json
new file mode 100644
index 0000000000000000000000000000000000000000..4435195820497c5e0cc926ed8378bbe54d7d67d3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008568052-008826566.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:521c4241705e05c8518238387ccffaff830bdf50cb4afb2e7147f8fcdb691333
+size 5311327255
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/008826567-009081893.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008826567-009081893.json
new file mode 100644
index 0000000000000000000000000000000000000000..b5db124b82f1a7ffddc5ed89de450484f4bc95a0
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/008826567-009081893.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2c35cc82596b0f863376b30762efc233daf46c6cd0a3d41ce92d69345ac06370
+size 5295334998
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/009081894-009341537.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009081894-009341537.json
new file mode 100644
index 0000000000000000000000000000000000000000..ce69832ab26b2c9d280965afa9e1ddf817900cb1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009081894-009341537.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ad63d7787835207c6904597ec0c80db30f62814b73e483b368059c69a795f4a0
+size 5275814167
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/009341538-009615887.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009341538-009615887.json
new file mode 100644
index 0000000000000000000000000000000000000000..75dc307c502b0bf3f438edeef2cb3fc78e46c6b4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009341538-009615887.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a1cb69ac821619497a33151819a59e878b0a04348cef938b0a18009f3f2dd450
+size 5242219877
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/009615888-010002051.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009615888-010002051.json
new file mode 100644
index 0000000000000000000000000000000000000000..01fb31b137873abc4da9e3996d6c02b6fc6f6349
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/009615888-010002051.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f1bd605cba3f33ceef223b65c19a39a92c0391dcb787f6daf2a25e24707a5d91
+size 5240952956
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/010002052-010355752.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010002052-010355752.json
new file mode 100644
index 0000000000000000000000000000000000000000..7ff8765d56dca3785a599684f97f05c684e10933
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010002052-010355752.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8646d2cf31f7ba0c0a1fb5ff8cb77c4fc360653a78c6ec4c2ad2e0df57ecb968
+size 5381615504
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/010355753-010682394.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010355753-010682394.json
new file mode 100644
index 0000000000000000000000000000000000000000..4e231854187254ce1c8d9272f3c5cef24119a367
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010355753-010682394.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2091018e2e63342433518de0e4bc118b7fe524b428edfef636316b7a98a34611
+size 4892912776
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/010682395-011014317.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010682395-011014317.json
new file mode 100644
index 0000000000000000000000000000000000000000..4f6f7ff49305e6659222d8bb1cd204466cfca17d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/010682395-011014317.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8dcae6c4141a31a43a966c3d4725f5bc31968fd0e8b556b36726c856cbb9d6a3
+size 4666552461
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/011014318-011359166.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011014318-011359166.json
new file mode 100644
index 0000000000000000000000000000000000000000..2369a83e1eba8f611f695ca39baf80ddf926b61e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011014318-011359166.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9a71f0deb17f26ae7e5b08e197f7dc6695b38ae81f8f6a2bba075abc67bfbfcb
+size 4810966098
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/011359167-011702376.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011359167-011702376.json
new file mode 100644
index 0000000000000000000000000000000000000000..98748d4aeaab4e409024ebdf78a0f0a41d4ef195
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011359167-011702376.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:247033c2a65831bfd109e7a8ae6918d124e6173ec19ed7036b7346b8cf5285c0
+size 5230686776
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/011702377-012104865.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011702377-012104865.json
new file mode 100644
index 0000000000000000000000000000000000000000..1d2a1b28803423b12470e29a6c63990e748861e6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/011702377-012104865.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aef56b6eba820f5c759029853e6d7905fdbcf5e8d10efab902a14daf25e3773d
+size 5133995307
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/012104866-012961163.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/012104866-012961163.json
new file mode 100644
index 0000000000000000000000000000000000000000..363a9eef38ada2fe28db649a9192fc099e6690ad
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/012104866-012961163.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:73d549abaf9e48b54a8f797b93ec5612774ab23fd093da64781fe66b146201d3
+size 3845670772
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/012961164-013883793.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/012961164-013883793.json
new file mode 100644
index 0000000000000000000000000000000000000000..1972f620c7ac875da56c0372294c9d50ba0644ab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/012961164-013883793.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:32594bb59cdd2b035576c4f4935208302232fc755a479c0ed5e1718408d2e0d5
+size 4117276691
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/013883794-015053435.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/013883794-015053435.json
new file mode 100644
index 0000000000000000000000000000000000000000..8d150a10aa79c9bec067d87d687e5b01a02bb633
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/013883794-015053435.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4e576f5121505b0ed77430dfb1840c72d20518e321bced1c40ce8c30e707d483
+size 4357906213
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/015053436-015966166.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/015053436-015966166.json
new file mode 100644
index 0000000000000000000000000000000000000000..85e4550d9a258332deffa255870c7e802755221d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/015053436-015966166.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6858a0d0ca667af600fcd89e9970c2f01699d034009114ac22e0a635cd45daa1
+size 4517248778
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/015966173-016333999.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/015966173-016333999.json
new file mode 100644
index 0000000000000000000000000000000000000000..eef9b9fbf5cb93770dc7643555ed24861a5f147b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/015966173-016333999.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0b1acdc54d9ab905ffbd162889521b4721a704b9c23d85598ef7bc97753f1e66
+size 5671636764
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/016334000-016577019.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016334000-016577019.json
new file mode 100644
index 0000000000000000000000000000000000000000..a46bb4581725cad2065f1e4e9def1f4a9e5da477
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016334000-016577019.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:22abe295301c2558c2050794a5fd188465690a642b5225d143a5308789eb2e55
+size 5777381745
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/016577020-016891419.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016577020-016891419.json
new file mode 100644
index 0000000000000000000000000000000000000000..766c2999757733ed34f3d24a79eb538f4f4a2677
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016577020-016891419.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2639b8b60cfbe2b4061bca0f6809237093083262fbe3e3b3481775fe0eba7628
+size 5331424741
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/016891420-017201143.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016891420-017201143.json
new file mode 100644
index 0000000000000000000000000000000000000000..b59c6b6cf0374c2393cce630458f9b4ce1db8b3b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/016891420-017201143.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8115cc31fcdfd6dd6f0855b6873cc5477553d7b27a10086e53e27bfd1b9aef9d
+size 5767289423
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/017201144-017501191.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/017201144-017501191.json
new file mode 100644
index 0000000000000000000000000000000000000000..5cfb261278a281bd48c72d937a1a07fcd71e7b57
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/017201144-017501191.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a1b44585e72875e4167372c595ba4e285b09b5464ed3d7c154ce6178a808aeb7
+size 5374681558
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/017501192-018004912.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/017501192-018004912.json
new file mode 100644
index 0000000000000000000000000000000000000000..61cbe369cdac451bd92155ae2578351591567991
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/017501192-018004912.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:39d08b36378eed174a449748f1cffdc04c22e33dbb85534d6de6484cf43efa6f
+size 5260594852
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/018004913-018285883.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018004913-018285883.json
new file mode 100644
index 0000000000000000000000000000000000000000..e59d9c5f6c262b793d3d8f0bec56bff19db59d5a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018004913-018285883.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:04b40493720cd4c1445952fb8510a5b1b6240b6a214ddfc4298984c95f193c52
+size 5540297649
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/018285884-018675221.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018285884-018675221.json
new file mode 100644
index 0000000000000000000000000000000000000000..d952b543f2ce922c9d64a89f2105ee36f7df6f24
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018285884-018675221.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5f0575058a7c921d2b3f158d54f1ee9e7685a472c49bc11728677a89a0978a74
+size 5355798485
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/018675223-019058911.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018675223-019058911.json
new file mode 100644
index 0000000000000000000000000000000000000000..b889516ee5b30e2f7d331b3176cfc3748b1b8d62
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/018675223-019058911.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d1cab130387f9477108d69f8a3c5cf419b86dad1d9640478a6241c3aa489edc6
+size 5194275638
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/019058912-019419544.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019058912-019419544.json
new file mode 100644
index 0000000000000000000000000000000000000000..69e218a2de31f45ac60f35c70373c33c9ad6a33b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019058912-019419544.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ac2ef7a894076384e4b16c4d10bb680bef6afa79ffa3f540c9a3878378e69a87
+size 5434344165
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/019419545-019723329.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019419545-019723329.json
new file mode 100644
index 0000000000000000000000000000000000000000..cc3be1199504816f8816972f750cea27d3067081
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019419545-019723329.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b2eb700ce39d306429075d11628f1146b8cd28d5947f8f50c1f8083a0e143417
+size 5247111339
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/019723330-020115649.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019723330-020115649.json
new file mode 100644
index 0000000000000000000000000000000000000000..199bab3306ed6eee834209eca9292cbce795f61c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/019723330-020115649.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:998076c9f40d91aeca82d954ff71aa66447d4dc3a35834977f1a03dd4b453e99
+size 5072887601
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/020115650-020485959.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020115650-020485959.json
new file mode 100644
index 0000000000000000000000000000000000000000..8b4801894d6e856be01f7dd61ad3a0fdc4e4586c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020115650-020485959.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a5c15036acbcf2960cde45d63ab54805ccc6197886a73eeaf114eeb4dba9b30b
+size 4676249659
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/020485965-020867477.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020485965-020867477.json
new file mode 100644
index 0000000000000000000000000000000000000000..1a20d0e16e00e71ee4b5938500b8232b56dbbcb6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020485965-020867477.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:52417d1240c242bad86401f039abb67ad8597861dabeb7f80ef9428d3f4fcc28
+size 4878068922
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/020867478-021161495.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020867478-021161495.json
new file mode 100644
index 0000000000000000000000000000000000000000..8eaee8f54e24d8417ee46a144acf501c5f8b181f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/020867478-021161495.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:958da899112393ad5d7e726f3ccbefa4d2dcc219f8e0ff6bdb165f9983ba8a5a
+size 5461291384
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/021161496-021566908.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021161496-021566908.json
new file mode 100644
index 0000000000000000000000000000000000000000..731413438b35e9ad18cde4442b1ff692f9856c0b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021161496-021566908.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:533b8888028ef5435dbb9592ac675df8e1cdcc1db438271ed99be2e9a78f3558
+size 4725731032
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/021566909-021991553.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021566909-021991553.json
new file mode 100644
index 0000000000000000000000000000000000000000..3c6a93386127b3ce46ff0087d9fae66e7fe99618
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021566909-021991553.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:93c1ca911e1f72cda0971d8f37100b43586edb6b5a7bf9eacc305cd2555a7480
+size 4561456904
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/021991554-022399363.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021991554-022399363.json
new file mode 100644
index 0000000000000000000000000000000000000000..b4b27e451521c026aef47c172ab5fcb5f5decc67
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/021991554-022399363.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d89e080200d8298b52390dc453f73b7ff957e41470d8a9e6d1bf21fc4893659f
+size 5012224629
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/022399365-022761014.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/022399365-022761014.json
new file mode 100644
index 0000000000000000000000000000000000000000..0edabb97b06922345b27200ed4a58b20aa90bc93
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/022399365-022761014.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c63153c8739eabeb20b1a1f8059e655e4136364d9a6b7fd47fe6257cd4b5b6f
+size 5201856177
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/022761015-023241059.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/022761015-023241059.json
new file mode 100644
index 0000000000000000000000000000000000000000..f52c1b191a85fe4c855b6ff9e1a4f3c86b9db3bb
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/022761015-023241059.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ae29afbcb1ff6b11a1fe8a4f911f2df7dfe8614bef1034145d4534a5af479691
+size 4951719047
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/023241060-023611937.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/023241060-023611937.json
new file mode 100644
index 0000000000000000000000000000000000000000..57183d17868b54c50175fec455f00de7bcdf874d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/023241060-023611937.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:617f56bb20a39910591ed6a860e8ae055c7d538ec985f8b0f09f822369745450
+size 4872437460
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/023611938-024109920.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/023611938-024109920.json
new file mode 100644
index 0000000000000000000000000000000000000000..b4e7d7c9f60d5b212e3c17eee34c255a8121a95e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/023611938-024109920.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24db572db4edb47dfcbcf0790bcbad2080529a28553c1493ef2a8dd0e080aefc
+size 5727884511
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/024109921-024413558.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024109921-024413558.json
new file mode 100644
index 0000000000000000000000000000000000000000..5c5010e8c5d27a425c358af451269c6b0f1c298a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024109921-024413558.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:56ddc5d8bcad3842e12d14fc090508c126dc9437456bf950eaa0a179f55ac0c3
+size 5592969114
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/024413559-024630775.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024413559-024630775.json
new file mode 100644
index 0000000000000000000000000000000000000000..fc775f223696d9f2badf0b4dbee171842e521933
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024413559-024630775.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b815f62fee4fde30ae6b46c2423faee6ec5a3269d38813122769c98997829271
+size 5885482518
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/024630777-024913658.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024630777-024913658.json
new file mode 100644
index 0000000000000000000000000000000000000000..58e3482419180ca62b23c4091aa0e3a748311eb5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024630777-024913658.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:949f1c6e688727a8427009a5be1d8d7a315df5d060789d425ec97a0bd5bb24fc
+size 5289454504
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/024913659-025265574.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024913659-025265574.json
new file mode 100644
index 0000000000000000000000000000000000000000..dd4498e666596df5f6e2b1c891d42a527d55c600
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/024913659-025265574.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8fc935d0c844057cc0d3fd87b20299db57ecd0257a5bca56b56710f8fac6f161
+size 5457662954
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/025265575-025651617.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/025265575-025651617.json
new file mode 100644
index 0000000000000000000000000000000000000000..025d3aaca8f3815db93eb02242648e17324c8827
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/025265575-025651617.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:29bc2b354c78f07436e7e41513b54e7536e4362e579977c731fb6a1e19ea43c6
+size 5728757610
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/025651618-026204048.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/025651618-026204048.json
new file mode 100644
index 0000000000000000000000000000000000000000..6374b12e5f451a024dd47202d0aa62314cfb2886
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/025651618-026204048.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:37037b194e89326280f5bba55324d3f45dca1f31855c8045ad5e18058a72b882
+size 5814781862
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/026204049-026901545.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/026204049-026901545.json
new file mode 100644
index 0000000000000000000000000000000000000000..a87c9d4871f417e44ef2e74de56e07b3cec8854e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/026204049-026901545.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:995939c34b0b66200be50b28b92a408121ebd4702d4101c5d966a3125ece082b
+size 5805857096
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/026901546-027848945.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/026901546-027848945.json
new file mode 100644
index 0000000000000000000000000000000000000000..04bc6b34b4b04e0b3915c2c3571349130f180b1c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/026901546-027848945.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5fe87fcaba4543cdd419a3d972e93dd1159f583c2937815f8718e527830c4072
+size 5632742792
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/027848946-028449892.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/027848946-028449892.json
new file mode 100644
index 0000000000000000000000000000000000000000..ba68a6e861b85b94393f11930faaa6534ac74da4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/027848946-028449892.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:161510960bafcaef77fad3363231972d6de476f213ed390dd6958bf622e56bdc
+size 4773137295
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/028449896-028945217.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/028449896-028945217.json
new file mode 100644
index 0000000000000000000000000000000000000000..b5c7f708006532de86386133ed1790d2b1a55c16
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/028449896-028945217.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0976a40485aec6b9b1c6f1349e2d23ea181e60fb062513c665b3a9919a7c6a97
+size 4618034920
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/028945218-029788002.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/028945218-029788002.json
new file mode 100644
index 0000000000000000000000000000000000000000..5a052a3cfda5b50839cae7014904bfd762b12796
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/028945218-029788002.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6da7fe1c16d4d2db75cbea4e356a2c616aeb88b1f4cd081045ec12dbdfd1445e
+size 5433679743
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/029788003-030728724.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/029788003-030728724.json
new file mode 100644
index 0000000000000000000000000000000000000000..ba5d659e5fef01ebf17d78e060cadff13303e59c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/029788003-030728724.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8f06e87d9a361bc1dd8eb9b3284b453bd88d1e287c75c155ee45f416961619ec
+size 5584458577
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/030728727-031982309.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/030728727-031982309.json
new file mode 100644
index 0000000000000000000000000000000000000000..b2da4abe71061e20653d87a20aeea1643ee074f4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/030728727-031982309.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7227cbba5fad7a2e4d0d71c51899cbef0e7bbd1f6c4717c290269f95f4967f8a
+size 5663274548
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/031982313-033840533.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/031982313-033840533.json
new file mode 100644
index 0000000000000000000000000000000000000000..470f80efa735c32e82582ad436e38c9a69a029e9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/031982313-033840533.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fb0466cdd805ad2344c4bc1e481ed4604cc6f2de72994f54c0ab58a4d11af3a4
+size 5522417216
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/033840537-035758128.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/033840537-035758128.json
new file mode 100644
index 0000000000000000000000000000000000000000..9cd96d38df6c4b25185657a35dc01b287fd3ab6f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/033840537-035758128.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:160bc9dfc67017630dab35b296f818a70a43957cb370b6ec496c43401cf4637a
+size 5587170198
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/035758129-037992030.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/035758129-037992030.json
new file mode 100644
index 0000000000000000000000000000000000000000..d38b08080b83feb4560fef699c9d024d0a7226c1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/035758129-037992030.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24b1e5d0d0f9a101b418ee3f19d17a7cb22091edc53528ffad5f6f59782aecf1
+size 5552984256
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/037992031-039372728.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/037992031-039372728.json
new file mode 100644
index 0000000000000000000000000000000000000000..1499b8521af0ca9f79ea9e2b80b305c83c0c495f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/037992031-039372728.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cc8353c721bd1872cee5cb3b0fce38433b1d6ba5493f9409bb3b68a30e76e726
+size 5193682213
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/039372729-040152447.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/039372729-040152447.json
new file mode 100644
index 0000000000000000000000000000000000000000..628cae64d2a779df6f880dcaf65da455e864e5e3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/039372729-040152447.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:86b7cdbc996751bef29357ba26bf50718e6f8f747058648d106e39beedde8500
+size 5312782358
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/040152448-040800230.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/040152448-040800230.json
new file mode 100644
index 0000000000000000000000000000000000000000..301c49ec3df785c104ff7cd5a9b537e9087d90ab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/040152448-040800230.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1c5b44e87add7bb2a97392eb69e2e494df1d07c6f8ee4924b2c25955f2d16958
+size 5342711479
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/040800231-041235007.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/040800231-041235007.json
new file mode 100644
index 0000000000000000000000000000000000000000..31b124f8aeb5956b11194175aa049112bf278777
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/040800231-041235007.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9e5c5d2a365f5fba0d4f6a82d2fce2332dca0c9cdc2dd2d846ae20ddabe6bc36
+size 6052566932
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/041235009-042093109.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/041235009-042093109.json
new file mode 100644
index 0000000000000000000000000000000000000000..14c180b84c1067241ec688b5276a3d517dbc1e2d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/041235009-042093109.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1598cd4fb409283d1b5eb4b556335d22f2e70b3b26187d73f401e9a73130e497
+size 5671097957
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/042093132-042589041.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042093132-042589041.json
new file mode 100644
index 0000000000000000000000000000000000000000..06fe64701a50fa83dc56bbc15e96fe08f3abff04
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042093132-042589041.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8f1efe308ce7a4a63ddf5bc4c51f7b88ba5c0c1b494f10dd3198f53629e25115
+size 5723491500
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/042589042-042863794.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042589042-042863794.json
new file mode 100644
index 0000000000000000000000000000000000000000..eec110208c0b1b57c9f0da05e037e0d1fc5d11c5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042589042-042863794.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:670f58c19155891f39d4f99836060755be616821755a82c19c8013a8292c1ebe
+size 6047967704
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/042863797-043083120.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042863797-043083120.json
new file mode 100644
index 0000000000000000000000000000000000000000..64675fd7cfcdbba130d8a33fcffa14c23c7bdd86
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/042863797-043083120.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7cdd3ddf20574bc773ea7293c6e13f5e855637d9238090d621c7f89bdd86f176
+size 5742333482
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/043083121-043310916.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043083121-043310916.json
new file mode 100644
index 0000000000000000000000000000000000000000..05c5dc673516f2c5ffc5dabbff38f7c00dcc9828
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043083121-043310916.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d10bbcc0d6aed409cfab136c81ab9e7b3f768281cd216e6d4b758289da37ad5b
+size 4069923947
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/043310917-043539311.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043310917-043539311.json
new file mode 100644
index 0000000000000000000000000000000000000000..4bf86d95d5fc3fe56649e2d7d30d97a899d3f925
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043310917-043539311.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:48d4935779fc06f3551431f66769329682ffb6fdc9904a3a618847842630a0eb
+size 4032585830
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/043539312-043769649.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043539312-043769649.json
new file mode 100644
index 0000000000000000000000000000000000000000..e37fda86debda1371afb045531de0ffa3416380c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043539312-043769649.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:49d975bdccf051137a2596ce23907620fe7c294f549b1b7df902cc098c724b58
+size 4136973816
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/043769650-044072610.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043769650-044072610.json
new file mode 100644
index 0000000000000000000000000000000000000000..77df382a49ee154d8ce55ba47ce715d3bab8ce12
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/043769650-044072610.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9cf49009f470db43f49b10c0c1b4e871ec7b22f5bf7d43a61fbf897ddf9bf572
+size 5505091842
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/044072611-044454898.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/044072611-044454898.json
new file mode 100644
index 0000000000000000000000000000000000000000..1bf70c964ba5c6af4b66bd2fa0a7500c00b5728c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/044072611-044454898.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c9ab9790f88ef46abb84a67d5859ab8b39deb648e1d6680dd7588a0a88751bc5
+size 5587318594
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/044454900-045173075.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/044454900-045173075.json
new file mode 100644
index 0000000000000000000000000000000000000000..90d0400d0f70e7205a8690525f3d81c555cf3a3c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/044454900-045173075.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:084f244024bd5c23acb76f24a1246f8ab0b4344a63916fd6d0d91d19113c6552
+size 5154702958
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/045173076-045603914.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045173076-045603914.json
new file mode 100644
index 0000000000000000000000000000000000000000..17fddd624647aa6b980c8e393dc90d92afb4cc70
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045173076-045603914.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c2212066904804fc307b38a588f2ed003bfeff0bcd8a449b506da9561482db17
+size 5713662978
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/045603915-045835461.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045603915-045835461.json
new file mode 100644
index 0000000000000000000000000000000000000000..fd72769b0ed5a263f6c894d541333c196959f2a9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045603915-045835461.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:27af0e7c6e8d3e9c29831b6f780d567eb9547d39dffb0682fd93cbc2d4d888c5
+size 5506647519
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/045835462-046082946.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045835462-046082946.json
new file mode 100644
index 0000000000000000000000000000000000000000..15f37a3b204f01a1d15719f794eaf8d7eaf5b231
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/045835462-046082946.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24491cf89b6f5bd63be74726b66f72f75916b21211ea135da12df58278264dd6
+size 5957563392
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/046082947-046358934.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046082947-046358934.json
new file mode 100644
index 0000000000000000000000000000000000000000..aad0e708f0eb8710ef5fad58ec3b473904f88a71
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046082947-046358934.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ca7140463433ae2ea123ca50ae0dea4ea8a8821bcaaf7f0d1ae976a476942dd8
+size 5806842398
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/046358935-046662491.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046358935-046662491.json
new file mode 100644
index 0000000000000000000000000000000000000000..70231ee0847f652a0a0c3586d5ebf64e7ed57716
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046358935-046662491.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a4f6858b8cd26706d73a1443f41f14c80e6c5ab3eaa684b393c4637f369cfb74
+size 5798612781
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/046662492-047005405.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046662492-047005405.json
new file mode 100644
index 0000000000000000000000000000000000000000..5827b1b563916d8eae11c8c52c3e416432c5106d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/046662492-047005405.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ca1e64bc02d85837e56f88f202e491dcd7cc356d693c8970d57284f752be617d
+size 5499479560
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/047005406-048861549.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/047005406-048861549.json
new file mode 100644
index 0000000000000000000000000000000000000000..2fa23779a2aea566257e14c0d02ade10538c2196
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/047005406-048861549.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b6a9b236cdf4b3c13ffd442ae3fb970d7c8822908f1109050ed0de46d9e8b481
+size 4827361926
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/048861554-049885107.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/048861554-049885107.json
new file mode 100644
index 0000000000000000000000000000000000000000..d7607ae1ffcc5f31f1c8cbc4a031a9abe5fb2a3c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/048861554-049885107.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5e06d1d25bb8ccf6bbeb3d3a97b59a4a4821229ee083b39845ccccfb95157a04
+size 5442665408
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/049885108-050940739.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/049885108-050940739.json
new file mode 100644
index 0000000000000000000000000000000000000000..d7029fbc9edc8bf799ba9c7aaa720f26aa5f1522
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/049885108-050940739.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:be5f3a01a411e467d2c34f18f02146bce2ca93e6f84b8add0d32a9db5cd4aaf8
+size 5773068816
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/050940740-051194652.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/050940740-051194652.json
new file mode 100644
index 0000000000000000000000000000000000000000..b2cf94be4ebe6eac66b2cc151a677ce5f66df562
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/050940740-051194652.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:28abb8e0aa4a3d8fb5d5996dc8ff16c57f12610534a97b86535a2d52729eb368
+size 5113094633
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/051194653-051455408.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051194653-051455408.json
new file mode 100644
index 0000000000000000000000000000000000000000..b60695620c4042c1931a438150636d7fa7239d58
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051194653-051455408.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:98ef336ad1998c41a7e71eca0b52826d8094f6fc6d736c121d95149135809fd6
+size 5293761133
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/051455409-051807975.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051455409-051807975.json
new file mode 100644
index 0000000000000000000000000000000000000000..baa58ef7c2ba575c0d5fb737a9fa011e41b81085
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051455409-051807975.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:527463436a55d4392e2ba22305b41f1f21583c76205e80cb9aa36b213078725a
+size 6054747696
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/051807976-052085657.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051807976-052085657.json
new file mode 100644
index 0000000000000000000000000000000000000000..b4e479597169cfdbae91eef5ad56d69988ece8fa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/051807976-052085657.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:82d01f29229faca3f9e2fcecaed742ac3aec6a35d5d71f99569bc60041968cbf
+size 5876611421
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/052085658-052358463.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052085658-052358463.json
new file mode 100644
index 0000000000000000000000000000000000000000..8b5d329974be351bf3826b9c0df7cc9714b57889
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052085658-052358463.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d2f059664e84f1f956ed057c0391f4c10c7f75e685c002b2b831ef70e25e188a
+size 5339205485
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/052358464-052628439.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052358464-052628439.json
new file mode 100644
index 0000000000000000000000000000000000000000..1525252bb8e79fa092c2754282e41ee330a1a76b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052358464-052628439.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:115fe0cdff46a6dc4ad1842c01f9abbcb45773d9ab9c6d1ea17f65a07dc9840a
+size 5524790411
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/052628441-052890992.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052628441-052890992.json
new file mode 100644
index 0000000000000000000000000000000000000000..174b41a43967cae7cc4cdb37cf0b87cdd13c1f88
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052628441-052890992.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6a0a29b3505c48177e9e22dbe823f326d6e146a575d89a59b43a15be9edee15d
+size 5736344790
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/052890994-053177030.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052890994-053177030.json
new file mode 100644
index 0000000000000000000000000000000000000000..1518fe7cde306520efe0e39a7df5f94f07c4dcea
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/052890994-053177030.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fc3439278ebb8ad2e02a1383f3a024ff48c51673d194d1bc67cfbbd71af1342e
+size 5706407115
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/053177031-053496729.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053177031-053496729.json
new file mode 100644
index 0000000000000000000000000000000000000000..534d167e110378e003d481cdd6705e8d3157b95f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053177031-053496729.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:270b56b5712d212dc45c20d120de30cbc4674cac08f0bd8b7cbe3f409957e169
+size 5013417226
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/053496732-053764552.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053496732-053764552.json
new file mode 100644
index 0000000000000000000000000000000000000000..babcc214369edc7ef1381ae80b3b99f11505a120
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053496732-053764552.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f769a64398988aeace8ea4d6e3ebf3514e88ce7f55f9a6445184947b0affda6a
+size 4856669981
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/053764554-054126697.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053764554-054126697.json
new file mode 100644
index 0000000000000000000000000000000000000000..ceeff50fe3934487198ff89085a5fe18ad9be5ec
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/053764554-054126697.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:891a765bbe2195f861fc5bf782317a245d5e33f7a5c34a8ebb52aa9a38a3c736
+size 4760346668
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/054126698-054489419.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054126698-054489419.json
new file mode 100644
index 0000000000000000000000000000000000000000..9352db544d5ffbc8e5ff2063d8ba80dde838364a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054126698-054489419.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3c12bc5d59ae3c2170be7c16b6c001cadb41bc1361e9b0341999c7a37746dba4
+size 4763727622
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/054489421-054819897.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054489421-054819897.json
new file mode 100644
index 0000000000000000000000000000000000000000..f0f3af9dfe091924ea60bf2b28d459b9d052bdad
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054489421-054819897.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:344b93cd05b9220361d1137a940772665a71994f0556fe2a9e3c0420cb8dfff3
+size 5402993739
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/054819898-055045212.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054819898-055045212.json
new file mode 100644
index 0000000000000000000000000000000000000000..e4a816f17c9e96db375c03abc614206a8ffc8de4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/054819898-055045212.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a6428828f7cf2f037f14ce0d2e518fab5222e60bf572b8d93b40d0575438a0b0
+size 4375501244
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/055045213-055271197.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055045213-055271197.json
new file mode 100644
index 0000000000000000000000000000000000000000..26f2a3fcf843c287804b5eacb20c557d07462596
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055045213-055271197.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b1f968be200df4871d9ca561e71cb3617d4ebb9933c2a455ef7efffc586fc2a1
+size 4015479453
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/055271198-055485869.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055271198-055485869.json
new file mode 100644
index 0000000000000000000000000000000000000000..5fcb6af5ad6238dadfdd247e1edbd72097dc0f6d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055271198-055485869.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6f9858327a3f45f43d894301c33454d62aeae515644386eb1d37226e1356c1e9
+size 5492335719
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/055485870-055701603.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055485870-055701603.json
new file mode 100644
index 0000000000000000000000000000000000000000..33b0aa8a5fd01ca850d50ca5f2d965304ffc9665
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055485870-055701603.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:576a0639641df943d3b5e567e781f4f89912bc1dfcb211ed8e93e7eee0668a71
+size 6019887908
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/055701604-055926392.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055701604-055926392.json
new file mode 100644
index 0000000000000000000000000000000000000000..e13abb0751363cb405c9ec9b42a1fc047d4400f7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055701604-055926392.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7a1c4fbe78ea9b2aba02249c7b67fcca7f08fb6889cc37e1c77dec826d53c5cf
+size 6031484069
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/055926393-056149274.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055926393-056149274.json
new file mode 100644
index 0000000000000000000000000000000000000000..9cc86e1e2dfa2bbd1a37bcb76235c1b9fdac2884
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/055926393-056149274.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:def597ff918235ab972acd3d94d2f31bbf3308b76e105b4636f1567839231493
+size 6182779852
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/056149275-056375129.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056149275-056375129.json
new file mode 100644
index 0000000000000000000000000000000000000000..41c4f7518c713077b9eaa786c32f421e40908c63
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056149275-056375129.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:466cc76893d59b493c507f6b83c6231b357f8ed80af1ae41b7872e686d8cfb06
+size 6126480631
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/056375130-056597434.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056375130-056597434.json
new file mode 100644
index 0000000000000000000000000000000000000000..6cb2293c6a6ceb56a74b14d9fbd16d09e4c8f5dc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056375130-056597434.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:86b8b23675327b01306a1add8c77684fa145df7da53fa856c39839fdd34c8b23
+size 6039665499
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/056597436-056871467.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056597436-056871467.json
new file mode 100644
index 0000000000000000000000000000000000000000..a0217064b74d6ed926cd11b66d30965f8d79c540
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056597436-056871467.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9f1104ed02818c7224307e13f715df6e0b1cf55416cfdd6c5078df876c32323e
+size 5100127032
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/056871468-057145676.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056871468-057145676.json
new file mode 100644
index 0000000000000000000000000000000000000000..985ed964792e5c8cc35429d09cff278bf03e6755
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/056871468-057145676.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ec99037419984b8cf1002328dd2f8cf40e770dfd52125b1f45a6a14dbad19290
+size 4952780508
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/057145677-057466746.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057145677-057466746.json
new file mode 100644
index 0000000000000000000000000000000000000000..97730ff6d74cfa9e50ace4e833c4c1b5532cc673
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057145677-057466746.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4e575ba50ea4480f5bd4506bf6fd45b11cf3f278df225b5c45f72505b9a70708
+size 4855767628
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/057466747-057831745.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057466747-057831745.json
new file mode 100644
index 0000000000000000000000000000000000000000..87d565e1e947897d9caea9222c89cde254bb7d84
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057466747-057831745.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e0cb12a5399cb8789849f927ff981c90802b0247cc3817d201124577582fea72
+size 5160727276
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/057831746-058171311.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057831746-058171311.json
new file mode 100644
index 0000000000000000000000000000000000000000..192f9cbbd72309c6fa1572bcbffa4683aa85e2ea
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/057831746-058171311.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9415601828a03128bf2a9d626aff0d0593295bccc1a5e3a0d70a89a78a9ece44
+size 5300965812
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/058171312-058513815.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058171312-058513815.json
new file mode 100644
index 0000000000000000000000000000000000000000..d2649399a56ba1d6ac367dc88d8cc72a5d9e9553
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058171312-058513815.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e25ea9c543e971e505189f7c136353d1bcc66982e88529e0906ff47ad8674895
+size 5277366185
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/058513817-058883667.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058513817-058883667.json
new file mode 100644
index 0000000000000000000000000000000000000000..23e956ae978d81bbecc74304a12392ca996c0ffb
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058513817-058883667.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3c33d0b04f86ea1fc19bb1e674c503f56db64ed53d36feffb53906aac44c9edd
+size 5256153344
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/058883669-059256435.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058883669-059256435.json
new file mode 100644
index 0000000000000000000000000000000000000000..bcfe1c962fe2ec0f8c3deb1d16b4b7d69dc0ca13
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/058883669-059256435.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:382eec55a53ea6b029b6822b3de9d805f3f36b1699cc433812825fc0850c17ad
+size 5155571432
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/059256436-059607206.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059256436-059607206.json
new file mode 100644
index 0000000000000000000000000000000000000000..45990b6b5e36681a2d7ef8229afc033ec93f8bc3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059256436-059607206.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a705582e330ea76c99a4b25a49a4c5babb6e7ed6c1c35aacf4288122e39852f0
+size 5237025256
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/059607207-059969142.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059607207-059969142.json
new file mode 100644
index 0000000000000000000000000000000000000000..65b3e74c13a179b6fa035a7c219d55cd419fd06d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059607207-059969142.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:81e7e26ed9e42aa2afaee6279ee7a7a22f6da9b5d191fc34f3e8174ce04d7809
+size 5111724897
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/059969143-060282720.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059969143-060282720.json
new file mode 100644
index 0000000000000000000000000000000000000000..01d52085c5aa59258f8ea3e3572d954dbd3bfc9d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/059969143-060282720.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:14921d1e411fece811cc02ffc4ce2a31a3afc5698043a51289888b6a3886cf7e
+size 5334152253
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/060282721-060500381.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060282721-060500381.json
new file mode 100644
index 0000000000000000000000000000000000000000..6494d449c3c0678597deaf1815ea459110b18001
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060282721-060500381.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3401d514770740b686d4d1c016eb1d61ac4a83ad4cbea8bb2f4f61c8855e1e1b
+size 5340315547
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/060500382-060728538.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060500382-060728538.json
new file mode 100644
index 0000000000000000000000000000000000000000..733101b6d9cd2fbc09d9d7eaa86e7bd6032c2803
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060500382-060728538.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c8351a8c1fdfb59afc4b6c27e87057f98fbc216747379b9b2c34341c4d0e5f56
+size 4828411977
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/060728539-060960297.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060728539-060960297.json
new file mode 100644
index 0000000000000000000000000000000000000000..1e87fbef110a3c43824eb25672f52476c1e13bb7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060728539-060960297.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c9f36fed4b5acbb7063ea357e1b59b2b926997d807752d161fd56890f57ee4ad
+size 4106523427
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/060960298-061192244.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060960298-061192244.json
new file mode 100644
index 0000000000000000000000000000000000000000..d22dd4bc4bb2a5ada5f9b3f3b122456d031d55ce
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/060960298-061192244.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3c07f7a29a20b61aa2dc685e06c1ed3571c461ee4c8d5a8bcafe86eb80528869
+size 4112488838
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/061192245-061419626.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061192245-061419626.json
new file mode 100644
index 0000000000000000000000000000000000000000..bc2a55d361b8e5914aa79429ece545d370af1bf6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061192245-061419626.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fd658645a1186d5cb8b618bce300deb2de33aded196f19ccf810f46e0ee41162
+size 4021622153
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/061419627-061641997.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061419627-061641997.json
new file mode 100644
index 0000000000000000000000000000000000000000..c31113af18ad89ad05d4aeb624a3bcbf58efb64c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061419627-061641997.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cd1936598e5e84115142e74c67a7d53d59271ae9c6b22b7853ab1ef0200f0332
+size 4216549563
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/061641998-061863524.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061641998-061863524.json
new file mode 100644
index 0000000000000000000000000000000000000000..2daf48bb4d01670d0b4ccad566ba38df1021f2ab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061641998-061863524.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:85c261a0d8a419f7e854500dbf749787a0d45287f92a72c4d93cc019377cf084
+size 4107197058
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/061863525-062082079.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061863525-062082079.json
new file mode 100644
index 0000000000000000000000000000000000000000..aacf8556c1257ad671439c68ec384244fc365803
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/061863525-062082079.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8a46427892ecad9e5e7e4bd25470a64f957dae5704992cc48fb1dd75faf5cdbc
+size 4163902671
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/062082080-062301976.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062082080-062301976.json
new file mode 100644
index 0000000000000000000000000000000000000000..73c1cf196e18aba1b823a8ee32fb77a39f7b971c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062082080-062301976.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:51a8079efa12489dcd456a50ee1c594b28eb5376cec52d3ead24d6ad9e98bca5
+size 4138698741
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/062301977-062518745.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062301977-062518745.json
new file mode 100644
index 0000000000000000000000000000000000000000..01040d7730aa33ced571336b5491ae51ebab88fc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062301977-062518745.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:32b52669dc87e35cde456d5bab5baa2f4f27e756295e6b7b0b4f194c11ccc8c3
+size 4090276479
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/062518746-062738945.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062518746-062738945.json
new file mode 100644
index 0000000000000000000000000000000000000000..40cdad0c4af0dd83036018f17efbd8666766f2b9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062518746-062738945.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f15d7407de592901d5a5f8019379df60ec0e03b66243c789f52b2e58dc1717c4
+size 4099779718
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/062738946-062963059.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062738946-062963059.json
new file mode 100644
index 0000000000000000000000000000000000000000..c970e374e21d96f9e31cf41a67eea137c7d6b5ec
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062738946-062963059.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:59845e30e1e8c6b05993dafccfdcab58f2274160617eee7b36f41dea2ac19cc5
+size 4070046227
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/062963060-063181393.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062963060-063181393.json
new file mode 100644
index 0000000000000000000000000000000000000000..7d3fe73dd7045169227acfa679b4753c718369ad
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/062963060-063181393.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:109d0bd96750cfb929913ae5bfa33fc1bc22a88e77c59cff700fb6417e89e122
+size 4174695487
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/063181394-063400891.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063181394-063400891.json
new file mode 100644
index 0000000000000000000000000000000000000000..006a079c73548af572be25c32d43f509c0965a4a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063181394-063400891.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7a6571e45e136d6503943eecec9c579ce1cd8e3ecf8cadcc915c4c82a08c81e8
+size 4069086534
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/063400892-063661634.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063400892-063661634.json
new file mode 100644
index 0000000000000000000000000000000000000000..1d2d9ee0869309984b3a55c96da453682495600d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063400892-063661634.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:21fb5fe797df69465f06e27edf5fa4092897b1ecbb1ccec5b634c34e14df78c7
+size 4333150535
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/063661635-063885888.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063661635-063885888.json
new file mode 100644
index 0000000000000000000000000000000000000000..49c2d96ac80edc3c6ba268ce4f5a72cce33e13dd
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063661635-063885888.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:643d13835e8c41e1e436e3d8539551cd805ddb05156149a70e8cd6ad3c682a5e
+size 4126963557
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/063885889-064106082.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063885889-064106082.json
new file mode 100644
index 0000000000000000000000000000000000000000..66a5019e5fef96885fda212b102e843c451214c3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/063885889-064106082.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7a205fc7f9c069c9151e97f081f135a82919e6daf5ce241a9e1f064d09d4cf3c
+size 4106223739
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/064106083-064338001.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064106083-064338001.json
new file mode 100644
index 0000000000000000000000000000000000000000..85df88e6efcc858e7d20da3e5e93d3c33f14c59c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064106083-064338001.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8283d85de32ebc353c509fca38fc45b2aca2c1e8b396328f00b80b314dc592c8
+size 4066636357
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/064338002-064560902.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064338002-064560902.json
new file mode 100644
index 0000000000000000000000000000000000000000..52c05f0fd199fea05c601c2dee73a1a9d52e6da3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064338002-064560902.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5f4c22c2df713a1afae69f864ad8c5e3cd4c690c79e5dd2bf4e369f1022ae4ed
+size 4130545876
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/064560903-064779495.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064560903-064779495.json
new file mode 100644
index 0000000000000000000000000000000000000000..2cf5e7537b38a1337890ee28b08df209ad7f9fd1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064560903-064779495.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ae8572097291ee16beffa21e3956ed5cd4e4ca9421c02b2af540626509ad8fd0
+size 4179173725
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/064779496-064994030.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064779496-064994030.json
new file mode 100644
index 0000000000000000000000000000000000000000..93c43d240df488490d8e2da0d58bb65fc0a319f2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064779496-064994030.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:30071dc7cecd06f20a850b06f7e7d41d9cce6c2fc69fdbc972b257324f2594c9
+size 4278643045
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/064994031-065228276.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064994031-065228276.json
new file mode 100644
index 0000000000000000000000000000000000000000..0c5d5ad1a8e1900e3bd96ede3a8cfa1261186eab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/064994031-065228276.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:052ef5f6e19065e4109dc14e339cf9637ae25895ddfe372729ac7f9276808a73
+size 4145801120
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/065228277-065465220.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065228277-065465220.json
new file mode 100644
index 0000000000000000000000000000000000000000..eec8131ddd1ae73a9ff6cf1f8edac1e9b76d370b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065228277-065465220.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:311a837ebbd93d915da4d69eeebb5aebed02f9a8def3de1cf4aa0b10f97d9020
+size 4139199153
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/065465221-065703925.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065465221-065703925.json
new file mode 100644
index 0000000000000000000000000000000000000000..7e747929cfc99fd1d75d8f6211396b8e02023c4f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065465221-065703925.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2269053f7eaf66235735cd215103faddee801cde95fbcac54c2cae369417a135
+size 4074273840
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/065703926-065936587.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065703926-065936587.json
new file mode 100644
index 0000000000000000000000000000000000000000..3054e723d60785ad1562a02548a15c2791101b5c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065703926-065936587.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cd4320e3f78c3567f83cf5a555e1f224883c6c213ef15282c817dfb8a3652092
+size 4283253596
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/065936588-066177381.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065936588-066177381.json
new file mode 100644
index 0000000000000000000000000000000000000000..79f4f6d607157f8002f141c7e98ad4962525625d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/065936588-066177381.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e6ca9b42f68eb58aadc1c9ec30c37869006a75fdd5f07c9dbc15e1fc21d3931f
+size 3982916689
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/066177383-066428262.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066177383-066428262.json
new file mode 100644
index 0000000000000000000000000000000000000000..4df3b20738e981325afd6609cead61ffe29103fa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066177383-066428262.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4ccac07291dfb162e7addd274756f78bbf679ed7e3061e4a1b0adda097da3e65
+size 4057923577
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/066428264-066738121.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066428264-066738121.json
new file mode 100644
index 0000000000000000000000000000000000000000..f7c9d349811d08c359b44527e31ae926f151be8b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066428264-066738121.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9ab3a76fba7b1228d505e08769a4f9e10f20dbf14f8c4db6aa744f99a1a4b514
+size 4916171141
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/066738122-067094352.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066738122-067094352.json
new file mode 100644
index 0000000000000000000000000000000000000000..6a52d6faa92746b5f3de154ef341c85f51d40919
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/066738122-067094352.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:eee5734d06abae67f77d77cf6279adf4d1b725bef9b69be532ce7761304a49ec
+size 5341057435
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/067094355-067440112.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067094355-067440112.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca9a61938502a04a04523e70cf5360d4db0089e3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067094355-067440112.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ae9202d672ca28c24c382d7a3f8094c72aa1176d99390718818160909ed19f52
+size 5330014611
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/067440118-067805381.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067440118-067805381.json
new file mode 100644
index 0000000000000000000000000000000000000000..6f67b9d0d1e546747acd2d589892193cfe196fb7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067440118-067805381.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:45da4e600ad4db4039819ae29536809d2e6a10b27080269785fffcfc4073d138
+size 5312642017
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/067805382-068154758.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067805382-068154758.json
new file mode 100644
index 0000000000000000000000000000000000000000..87ff7f432cbbfea1d0da05fb9336d7eb6eafdb04
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/067805382-068154758.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:221c3545bb61ec2eb5aacf89be21b74b0b78acde2345efabd4148755f84f25d9
+size 5191021348
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/068154759-068475889.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068154759-068475889.json
new file mode 100644
index 0000000000000000000000000000000000000000..5f9ea6c2d4ddaeb4d06209150eb20ccaa08480c5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068154759-068475889.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:07e5ecdb85f3d77863bb4eece670df3c73ddaa859e24767b50125d66817940d4
+size 5323323882
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/068475890-068820202.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068475890-068820202.json
new file mode 100644
index 0000000000000000000000000000000000000000..44fdaed8a0c95a8eb5bbafcf80f2fa67966361a1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068475890-068820202.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:67014c01e9f007ee92537c8f4690196c327451c40cee8ffe6b22810859b1d772
+size 5285517814
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/068820203-069166906.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068820203-069166906.json
new file mode 100644
index 0000000000000000000000000000000000000000..c317565329269a7ef0564e8065b66fdc83a55f5c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/068820203-069166906.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5e298b8ecdb94a9e68a855935c4ea293530a64e2a410875295024c3942d524d8
+size 5316467545
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/069166907-069506822.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069166907-069506822.json
new file mode 100644
index 0000000000000000000000000000000000000000..6fec32b553ce52c1bba1fe16ed5e5b0686282e09
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069166907-069506822.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:72e5a8fb8a1b43329b67126ccf9d0d549b631b8f2025e4a5faaf16058b726215
+size 5312194875
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/069506825-069858855.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069506825-069858855.json
new file mode 100644
index 0000000000000000000000000000000000000000..99c8189468eeff36d6f296f60a7693cc91425e12
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069506825-069858855.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a60a09ded9264754f1cb62ddb6383b5da69dd9579dac116c78699d6bd2fdc07e
+size 5370961586
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/069858856-070231468.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069858856-070231468.json
new file mode 100644
index 0000000000000000000000000000000000000000..fbf5b12b0f9f4233aaa1aa38798512cc5b43b380
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/069858856-070231468.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e170462a17ac1212cc277e82dd7aefc200dc443c55aad963f39fcbc0906315ba
+size 5336637854
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/070231469-070581275.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070231469-070581275.json
new file mode 100644
index 0000000000000000000000000000000000000000..ffa177ac3adcff271449d4cb213f9c0b0b7012f1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070231469-070581275.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a9922d23d5a7e56e2e03332e2a248fb27d0da42bf47fb6c0147d3d5d3a43ac63
+size 5048902256
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/070581276-070860359.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070581276-070860359.json
new file mode 100644
index 0000000000000000000000000000000000000000..75c9441ca072519e3a99ecb91551340984342d20
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070581276-070860359.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7b9e9595e713181e6d5b0ab6d64b4934939c787a9bb6ceb81142b930a7b348d5
+size 5307447503
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/070860361-071180165.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070860361-071180165.json
new file mode 100644
index 0000000000000000000000000000000000000000..022c52ee54be995df925a7a147c94c6a2828262d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/070860361-071180165.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3e886cc50545f3bd9f1147dd4d987446ef515b0dc72fce45ea67cd3e004f2b32
+size 5466929947
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/071180166-071515869.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071180166-071515869.json
new file mode 100644
index 0000000000000000000000000000000000000000..6760f84492f7d694b092e37590910fb19db4169f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071180166-071515869.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a0bfcc1127b22a6bd8587c8274ce510fc10fbcec09ea25c5c9f88543ec58dec9
+size 4865656980
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/071515877-071829775.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071515877-071829775.json
new file mode 100644
index 0000000000000000000000000000000000000000..60eb168040c790cfcd81037383ff5f93fa03dc76
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071515877-071829775.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6b7d914af03929dc78df5d814aa5223c70a166e6803e23c6dbcab79754afe1f9
+size 5181053863
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/071829776-072047957.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071829776-072047957.json
new file mode 100644
index 0000000000000000000000000000000000000000..9e080fcbc3993748b16a2a793cc2a5183de091ab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/071829776-072047957.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:85fa8553a8b32d2a62b93c245e90ecdbd8f26bf0f5fb3b5479c1c4146622a649
+size 4998248826
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/072047958-072703682.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/072047958-072703682.json
new file mode 100644
index 0000000000000000000000000000000000000000..b8df921d2e5da7ad0c7a0e8eefd4de705f2aef53
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/072047958-072703682.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2072c1ffff684f90763173098a4758df1280c13ed1c5817189eb001021c9a79c
+size 5138895621
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/072703683-073896446.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/072703683-073896446.json
new file mode 100644
index 0000000000000000000000000000000000000000..67a74cd9570ae26b28f4a2687c75214cedc455c4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/072703683-073896446.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:63c29e8990e9f75e987cb8e0eb9b94c7c46e0e1423286c33bb85e71b729dd25b
+size 5290285425
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/073896447-075430756.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/073896447-075430756.json
new file mode 100644
index 0000000000000000000000000000000000000000..6e26b6117dfdf70a848ee8068a35945efda50173
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/073896447-075430756.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:999914c98712bc182c52c4234a8d019e4e240eb905a51b6934425fecd66385ac
+size 5110869634
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/075430757-076926543.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/075430757-076926543.json
new file mode 100644
index 0000000000000000000000000000000000000000..ed4497362a07583550cc71ca99161c742292718e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/075430757-076926543.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f47f55f4b2319ebe7e91d738e961731fe5f733c9b602c81afc9d098a28f275e9
+size 4894109679
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/076926544-078815576.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/076926544-078815576.json
new file mode 100644
index 0000000000000000000000000000000000000000..42c5ea0c662c122e029339389c254c905f2a2e4b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/076926544-078815576.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:52f2ece20000d8a94ec1ae16b5d3882531b4f7de9e16c0aca7479cfc632005e9
+size 4671361659
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/078815577-079038561.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/078815577-079038561.json
new file mode 100644
index 0000000000000000000000000000000000000000..49618301a44d40ecb5dac618dbd7faf4a37df78e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/078815577-079038561.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7316dbb57b7284d1f103b538263fd7d57e7e7b58c46ad42d9cf7b527de3fd532
+size 4562330898
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/079038562-079257302.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079038562-079257302.json
new file mode 100644
index 0000000000000000000000000000000000000000..a4fec2cd7eabd9ddfd7eac172d8166d0d4b035be
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079038562-079257302.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:56d25858373d41449fbc0d03b5123b6e95c59b79424a6709be563370d172f210
+size 4134126844
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/079257303-079492105.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079257303-079492105.json
new file mode 100644
index 0000000000000000000000000000000000000000..b3b509a2a90824bc358c0c2cd8da134bb558300d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079257303-079492105.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:524c25fb381740d234c7b8f74b545e578aca842bd8f8cfdd8cd5aae1ba20fa53
+size 4101191910
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/079492107-079729186.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079492107-079729186.json
new file mode 100644
index 0000000000000000000000000000000000000000..1e2b60b2d7a4759f6747d2695c4f65821486e913
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079492107-079729186.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:aa78b14e1f730e7011df8daf33e3380d0ab9753aea2df153857ebcddf3214aa9
+size 4180577960
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/079729187-079962202.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079729187-079962202.json
new file mode 100644
index 0000000000000000000000000000000000000000..7d47f419964ac0ef00a7161ebf36d1f926c602f8
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079729187-079962202.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:554b660c9eb30841a0faa65ffe51f668d7451bbd4c484d386664d4f0cff7f14d
+size 4171751880
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/079962203-080197472.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079962203-080197472.json
new file mode 100644
index 0000000000000000000000000000000000000000..489e73c61b1ecf0336fa96f2038dbd87ee3f7790
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/079962203-080197472.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:849670776bcc84bfbcd56a5748ebcfa1a5ffc934802d9a61741b5f2bfb1c79b5
+size 4086903042
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/080197473-080421117.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080197473-080421117.json
new file mode 100644
index 0000000000000000000000000000000000000000..02274b1e3470f8082fd7f0287284222cfa8b6e07
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080197473-080421117.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b78d7055bcd3900eb7eae8d14bfedd3c75272f981af979f3cc05ede9e47d4257
+size 4145795752
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/080421118-080656445.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080421118-080656445.json
new file mode 100644
index 0000000000000000000000000000000000000000..f2c6bca4a4125422b284eceb6a9a6d1865a8ca81
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080421118-080656445.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:274cec9ec0b1e28e2dcb241df9c78f5a528abae662274ff1bbcff5a4d2d6edf4
+size 3988653670
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/080656446-080896329.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080656446-080896329.json
new file mode 100644
index 0000000000000000000000000000000000000000..c957ffece87aaaa13bdaa30bc697be1dec035b48
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080656446-080896329.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2bcbf2985b4da8e1b2bfac1c3ef52345a50843a3a9e0c7b6acd6a86668f5b98b
+size 4106452952
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/080896330-081119215.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080896330-081119215.json
new file mode 100644
index 0000000000000000000000000000000000000000..89f38517d4a5de0c1c88f34e3cb271d91dbbfb78
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/080896330-081119215.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fc6426d78377ce8f45b9c1ea402339ed946b358fc83ce50ccb94b21d357d139e
+size 4229603569
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/081119216-081361025.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081119216-081361025.json
new file mode 100644
index 0000000000000000000000000000000000000000..2c0f06af944c842eab39b4577cb5af67a97d158f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081119216-081361025.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cac602f6b872103a14c8b50db9da784c6647280eb1c53ceafea01a84b559cb30
+size 4078100148
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/081361026-081631255.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081361026-081631255.json
new file mode 100644
index 0000000000000000000000000000000000000000..815d88ae4e8d51f16651c350cc4bd3b45703d5a8
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081361026-081631255.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e0162e333e7d4bff5919ce0963f8201e14a9be2d1fbf266fce230a02df581408
+size 4115796576
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/081631256-081865905.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081631256-081865905.json
new file mode 100644
index 0000000000000000000000000000000000000000..4ee51405c20a0622dff622fdf47105b7afe432ca
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081631256-081865905.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9d45c4279f529e6bf6b9c41983bd48132dbd9d72bee063e13d94d5732c6f990e
+size 4059796417
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/081865906-082081967.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081865906-082081967.json
new file mode 100644
index 0000000000000000000000000000000000000000..12c791acc32c5214ca942b97383c9b4971c2312b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/081865906-082081967.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1716ba7da7e0b9acb5c527bd887a6ae4fa5f3a8a5b38508735e9e02015a78830
+size 4139841715
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/082081968-082294983.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082081968-082294983.json
new file mode 100644
index 0000000000000000000000000000000000000000..51fe5bf066fc647adb7f9c28e3180b749ff8e7de
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082081968-082294983.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b222cb88ff086f5dff5a8e08dee5fc4824e1aca1023105144f8e2506735ae984
+size 4045849440
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/082294984-082506304.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082294984-082506304.json
new file mode 100644
index 0000000000000000000000000000000000000000..4b2c97cb8c666078001a8ea0ff562ef13906dff9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082294984-082506304.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:928112b4db04f0a86f0db099bca83b7c36507dc6de1e78b7d03289a5b3473fac
+size 3866403509
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/082506305-082725984.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082506305-082725984.json
new file mode 100644
index 0000000000000000000000000000000000000000..1a8e2da8d09363b5d5c6769ca3a678c5773fea83
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082506305-082725984.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:19f2fc5b1560d4a6afb1288ab8d4e0a4861ae759e9bb14e1c2000670f68fae22
+size 3832629384
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/082725985-082987911.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082725985-082987911.json
new file mode 100644
index 0000000000000000000000000000000000000000..47b1131630d8f66db509561c5ae8cb7e3553d592
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082725985-082987911.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b1801fce311181eed4d244ef389925d2133009a3be5c4b47d8571c648409e3d7
+size 4129533679
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/082987917-083216205.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082987917-083216205.json
new file mode 100644
index 0000000000000000000000000000000000000000..3315fe4063f5f601bd768b0bbbd3a2725f8816f9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/082987917-083216205.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2551ebe1a7ff79ff6bb2416d587799f068b3ec40d0345e0e383192666a04e7de
+size 4083858734
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/083216206-083436034.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083216206-083436034.json
new file mode 100644
index 0000000000000000000000000000000000000000..88accd9ec0d992a147addc3086ec14f3a142d010
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083216206-083436034.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:76f67784f0bf73246119cf6e16636213f88de9d341a439cec0050543101ce8d7
+size 4108629269
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/083436035-083642695.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083436035-083642695.json
new file mode 100644
index 0000000000000000000000000000000000000000..b97b129f45188312f69ed0901a6777701657041d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083436035-083642695.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6ba9ab111e2d9ed9eeeb9818383036f1c76a6f46529a493a5a19f89e163752e3
+size 4041756953
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/083642696-083863485.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083642696-083863485.json
new file mode 100644
index 0000000000000000000000000000000000000000..15cd69f55abdb49b11f5b66df82f5d4760d780fc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083642696-083863485.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ab30bafc2fcc4204788ce895a1b6af3b380f3383dd81cb9d2029eceaec62291e
+size 3683160945
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/083863486-084084466.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083863486-084084466.json
new file mode 100644
index 0000000000000000000000000000000000000000..3a7b5bcbbad14ab7061af34e7bddf913c451b4fd
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/083863486-084084466.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6a7b49b2824111309501efb5d509c5a5e75874866864e48c18d22a46b6d01a2f
+size 3797129635
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/084084467-084308808.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084084467-084308808.json
new file mode 100644
index 0000000000000000000000000000000000000000..217e5e45cb6d0f3f465dbd0c1daa3cafb18f02f0
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084084467-084308808.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d0ac8c9973e969f48a89d65471a2d5efe1464b1cddd8bb59186bfc45086021ae
+size 4446588518
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/084308809-084522021.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084308809-084522021.json
new file mode 100644
index 0000000000000000000000000000000000000000..0c91bab76477d84651a70e27f8fabde5097ab3d9
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084308809-084522021.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:536568ca022ff53a0ab33c8ff86a6eb10d534512a85cbc91613bd4b6b591b04a
+size 5052132154
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/084522022-084754773.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084522022-084754773.json
new file mode 100644
index 0000000000000000000000000000000000000000..49994373bb638e6f8a3b48bc65818b0738c70a6b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084522022-084754773.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3299b9648d8ef58889ca96ab8d56a765b034f5b94bdc7af0ee91aaa5f0f1dd56
+size 4055878846
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/084754774-086609369.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084754774-086609369.json
new file mode 100644
index 0000000000000000000000000000000000000000..5966c8f29f495abf46c3e1ab6acc01acd59da9f4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/084754774-086609369.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9fe8742a77833a92f620fd9257493498cf9165f8a1f0e5dd30a2197f971ef838
+size 4290000848
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/086609370-086911062.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/086609370-086911062.json
new file mode 100644
index 0000000000000000000000000000000000000000..0f07614a5b5aa8a927d8d377bf2e470624c2d09e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/086609370-086911062.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cf89d474be7c16b590ea74fbd37428b152a588697fd6f758b1fff9f28459a7d8
+size 5067437579
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/086911063-087225760.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/086911063-087225760.json
new file mode 100644
index 0000000000000000000000000000000000000000..86f2e63a8e06f46754468e13e43a7080e4ec1767
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/086911063-087225760.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:34b9ae68d33a247b53730607587802c9391df06ca96fff118c4091aa1095c7e9
+size 5124021678
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/087225761-087659461.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/087225761-087659461.json
new file mode 100644
index 0000000000000000000000000000000000000000..076dc0cd68b50be79118fa0f391af678ed6fdcd5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/087225761-087659461.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2287e3d4484757b3c8784fd519428fb8e3bb827df0c1b64892fc8ff0fa1c5da1
+size 4810425173
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/087659465-088112798.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/087659465-088112798.json
new file mode 100644
index 0000000000000000000000000000000000000000..42a4095f24499a31805a3019ac3a38c1ac5f0f29
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/087659465-088112798.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:69dc70177f3997efbc9bd278f39ed683a408c7d6bab3b9a3981313540fd69c5d
+size 4882479962
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/088112799-088553627.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088112799-088553627.json
new file mode 100644
index 0000000000000000000000000000000000000000..6869c163e9684fcd42cd0da26433b5bf75d12b4e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088112799-088553627.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:56c47ad280abc510aa3aaeec023a7467640bd9551c95ad2c6509796a45385565
+size 4819112158
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/088553629-088958340.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088553629-088958340.json
new file mode 100644
index 0000000000000000000000000000000000000000..ce589657f95509e9e0deb74330ad7a0fa6b5d4e2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088553629-088958340.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4789680e6055f6cd69d4459bbb18b2443811ff67e27529bef4d9d919133b01b7
+size 4594510105
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/088958345-089313416.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088958345-089313416.json
new file mode 100644
index 0000000000000000000000000000000000000000..b6e00b429647e729bb592111e75067adde684dc4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/088958345-089313416.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:84c80c27eca2eefd0d09cecfa9bb060b55b165b4e543c301428b062cbbd5ac21
+size 4712118188
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/089313417-089665629.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/089313417-089665629.json
new file mode 100644
index 0000000000000000000000000000000000000000..273ffb1d5588283a947e4bab6f0ecc677e27a11c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/089313417-089665629.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e985b3169084daddf113089f6a3661ac16b3b95080c0265fbb3dbed40202674b
+size 4978910332
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/089665631-090023507.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/089665631-090023507.json
new file mode 100644
index 0000000000000000000000000000000000000000..b259e043710171838bcc0249c7e0f988cdac0919
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/089665631-090023507.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7aa4604acb117182c1e0a9df8420e2e27db584472691d5480216cc3045110eec
+size 5171465571
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/090023508-090388905.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090023508-090388905.json
new file mode 100644
index 0000000000000000000000000000000000000000..9f3f568182720e222ce2f2db63a360a17adedfc2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090023508-090388905.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5990b6a35930016bde7dc710b678d64057c855261872c3163fa8acd916f78412
+size 5161307361
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/090388907-090640655.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090388907-090640655.json
new file mode 100644
index 0000000000000000000000000000000000000000..8af87e6a32dbadebb4dd6efb596363d1e5bdf735
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090388907-090640655.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24bb3787ad0de739ab455bad1dd624777cd92491b968ff7ac112a8e702ebec98
+size 5267937615
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/090640656-091016706.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090640656-091016706.json
new file mode 100644
index 0000000000000000000000000000000000000000..8e48c01e1491739cabcaeb8a040ae613cdb06291
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/090640656-091016706.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:708de3d0da63b857e15e61a01f6fc8df6061553cda1843346728f18e65366cf2
+size 5084320407
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/091016711-091372505.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091016711-091372505.json
new file mode 100644
index 0000000000000000000000000000000000000000..46546a4c47f51af533c845c99680d53535f68399
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091016711-091372505.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fd467e737f496d231d9d6ddcc181efe44db84454851af32104ceacf0990d6145
+size 5032465724
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/091372506-091700194.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091372506-091700194.json
new file mode 100644
index 0000000000000000000000000000000000000000..92eeb89ea9664664996106c0d01c24afface701b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091372506-091700194.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:60873dfef8e572fdc3fe4f86a9108fa0741c3436683beeb145b8b8ac42238f94
+size 4925572021
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/091700196-091968384.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091700196-091968384.json
new file mode 100644
index 0000000000000000000000000000000000000000..2083a4469b44afdfad68853db7c2eb00ed85427e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091700196-091968384.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c303b9e00a487af156fa5ea22d53a848e1a04eaf079c821ddb0fe10530480650
+size 5176454876
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/091968385-092271366.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091968385-092271366.json
new file mode 100644
index 0000000000000000000000000000000000000000..c77a2af9fdf51f28ea0b5ed53037ec63c97767a2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/091968385-092271366.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1169bab04359ae629645e245fff3feaf1ae931859942e131efdf549e12ad6c8e
+size 5003550776
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/092271367-092501121.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092271367-092501121.json
new file mode 100644
index 0000000000000000000000000000000000000000..b6e10d3ce96047c550c598cd83c5136f79c912c7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092271367-092501121.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a0f0796bb0c628c67e078c0b30884586be4ac23997cf67d50f320f3a31efcacf
+size 5734413231
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/092501122-092720337.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092501122-092720337.json
new file mode 100644
index 0000000000000000000000000000000000000000..835be5703421c90d608f58317630627e389ab9da
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092501122-092720337.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ffe319698b60d934ca4e8f66e1fdd1501b59613a8e53299526481748c66a1c48
+size 5930900477
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/092720338-092944132.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092720338-092944132.json
new file mode 100644
index 0000000000000000000000000000000000000000..4df58b52ef259792898659232fd0fcbb9f5fe77b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092720338-092944132.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:50e255fd3dc855d5474443e4e68e1afeb6e77bfd28f94091364d1a185b7bd0db
+size 5775833499
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/092944133-093177632.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092944133-093177632.json
new file mode 100644
index 0000000000000000000000000000000000000000..1a010f3fb4449baed5995ee90bdd3dbd25be416b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/092944133-093177632.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7f1e95d03db791750a73b46a4f7a0f483b6d6873a08a3de9ecb1c99255a1e9d9
+size 5330378372
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/093177633-093396460.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093177633-093396460.json
new file mode 100644
index 0000000000000000000000000000000000000000..ef52723521e4de1b503e73c8bc8eef82d72f8407
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093177633-093396460.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b85777074c5a090e264d95acfc4835e2b1f9e8cb26709177993e6e1a02862c2b
+size 4649269194
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/093396461-093622801.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093396461-093622801.json
new file mode 100644
index 0000000000000000000000000000000000000000..e6419a25cc9bb3bce89a2522e7d2c88e7f9a165b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093396461-093622801.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:095756f7de5f297b3c6c8ac56daec0392c70ae869caece77bc091e6188fea09b
+size 4804794052
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/093622802-093846079.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093622802-093846079.json
new file mode 100644
index 0000000000000000000000000000000000000000..bcc670afcbcc930774b8156572b6a92d8c2a9e6f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093622802-093846079.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:11c0beca77b7151776dfefd71078fba7b4971521a0fcbe173c58b5cc9fa91933
+size 4748507271
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/093846080-094062700.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093846080-094062700.json
new file mode 100644
index 0000000000000000000000000000000000000000..09663bb2dcb27972b4eae75027ea23d53138dec5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/093846080-094062700.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:83019f630f25c42c47cd0ba0e7b80fd0daddedc73686bc87f85ac22162e32a3c
+size 4603042029
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/094062701-094274836.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094062701-094274836.json
new file mode 100644
index 0000000000000000000000000000000000000000..d745e6961580dd51a7b452bbad692eaf2b44282d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094062701-094274836.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:82738dcee66208d9e1ca3e1993ea4161936a92b764df297b305e4400417c5ea5
+size 4860466373
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/094274837-094486834.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094274837-094486834.json
new file mode 100644
index 0000000000000000000000000000000000000000..1f6de733f4dc6e2149a1376faf1e3a383670399b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094274837-094486834.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8ed699f160e0910062aa5400c92dadffdb2e8082393f63b80fa57bd51ab3e376
+size 4465225487
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/094486835-094698276.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094486835-094698276.json
new file mode 100644
index 0000000000000000000000000000000000000000..f8bb9f0200555b8903b8fa774721e0ab5916f048
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094486835-094698276.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:33d54ed90b59a2013425f019e002749ee67f7e27df6d9ff7c169df5f31ee7c83
+size 4835025624
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/094698277-094922270.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094698277-094922270.json
new file mode 100644
index 0000000000000000000000000000000000000000..1a39b0d239a67a62cafa3f56f61cf5ae892b1e9f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094698277-094922270.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:becb80b6f83988647aa8ae3c49ea40a7371683b85d674d02ba5119db8e58e256
+size 4556054766
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/094922271-095133068.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094922271-095133068.json
new file mode 100644
index 0000000000000000000000000000000000000000..31ef3a1037fdf8730127b52906efe95c27a1b63b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/094922271-095133068.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c4eecc89ca55746df8cebfe007ded2cf81740ee07a97f2938cf2543276e71b0a
+size 4904584695
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/095133069-095341104.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095133069-095341104.json
new file mode 100644
index 0000000000000000000000000000000000000000..b9addc845cd6270b3ed3c93bf56ab5900a7ea240
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095133069-095341104.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d752fd4da38a0941ccece181e24539201bcfc37850948005a64cbf5e03ecdc69
+size 5143604554
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/095341105-095555992.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095341105-095555992.json
new file mode 100644
index 0000000000000000000000000000000000000000..b5a2b613c9517fc2e6de1f321e3c671be969a09c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095341105-095555992.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e6add4c83143935feb4471dd6c1349c4f92bc4bdc9300f2f8cb2459273bb0fda
+size 4476005433
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/095555993-095770360.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095555993-095770360.json
new file mode 100644
index 0000000000000000000000000000000000000000..8f3b4b254bf337c37e1c7ac7791435a434ac4bd2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095555993-095770360.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ad0eda2e6ce71103dae09bc32c63c60667c2621d23bc501bae0812b70d07eb42
+size 5342542906
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/095770361-095978905.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095770361-095978905.json
new file mode 100644
index 0000000000000000000000000000000000000000..83161a2b5c94f14f5f66db5af46f35451c59daaa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095770361-095978905.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:60b55a24ddae03bf2814c3b9c400ce66659cdfe2732a8fa8994b108ef6449d36
+size 5158268826
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/095978906-096186489.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095978906-096186489.json
new file mode 100644
index 0000000000000000000000000000000000000000..07bd77e8650e464316af1576931ea1b407826767
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/095978906-096186489.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6b2d6affcd032536d2d244fd5361496a249c9fef26a315edeb315b258d37e9b6
+size 4289673888
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/096186490-096392837.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096186490-096392837.json
new file mode 100644
index 0000000000000000000000000000000000000000..87b063bc612aaf02b04ca001d2fa0284e26d475f
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096186490-096392837.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ea416cf9428c3df706b28249b7977b008250a5e6725f41b9a7780bf8fb0c1adf
+size 4325635556
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/096392838-096602104.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096392838-096602104.json
new file mode 100644
index 0000000000000000000000000000000000000000..7b3de07a25dd0d4bff667c40dfe2f6cc2906bfab
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096392838-096602104.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:add608ac61e8ef4b5d3ab48ff2442bf42606615d8ae1509f5597f93828ebedef
+size 5001575903
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/096602105-096805970.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096602105-096805970.json
new file mode 100644
index 0000000000000000000000000000000000000000..6ac42e748fd125bcdb5e0db29ddb03ee273cf1df
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096602105-096805970.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7c4c07c13dca5f056f927e98f61599abf9c1f4b14b9320e8f8c2c4b93e9e0229
+size 3659918225
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/096805971-097016602.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096805971-097016602.json
new file mode 100644
index 0000000000000000000000000000000000000000..4ac6f23c08ea526a7e40fdfd13f1bf8f77f39c6b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/096805971-097016602.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c25060a09d246554a703f67cee28b07e5c78be12ea14a1b4dec0bc760165e51b
+size 4118338514
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/097016603-097227558.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097016603-097227558.json
new file mode 100644
index 0000000000000000000000000000000000000000..8045996aa68e10e1e6ea74265cc59df2f21066d2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097016603-097227558.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:66d8df12f462e2b14ce140a4bbdc1d41608173235a608af36db29a81546b7b7e
+size 4975395602
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/097227559-097441252.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097227559-097441252.json
new file mode 100644
index 0000000000000000000000000000000000000000..f923b9cb488d486c202594bf8678ad99eb5c4bf0
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097227559-097441252.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4ee387cf1b7fd5bf31e1b7cec6d528a3630b5ca1140c1cbe0d1ce7cf6957f0cb
+size 5067021649
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/097441255-097657361.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097441255-097657361.json
new file mode 100644
index 0000000000000000000000000000000000000000..33476f34ce3951fc5a3abcc85f644050cba086f7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097441255-097657361.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ff0291965fdd0a5683f99c266e472de58f4cc28c869bb8b9541555c59107781b
+size 5162777161
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/097657362-097882808.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097657362-097882808.json
new file mode 100644
index 0000000000000000000000000000000000000000..7fb1615b9ff2c13aad8506e5f0f938edceca02fa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097657362-097882808.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:abbc55eefbef57bcdd9534114c0780414eef8012eea0730e2eac356ecadccbce
+size 4826237943
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/097882811-098297408.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097882811-098297408.json
new file mode 100644
index 0000000000000000000000000000000000000000..8a7cd16b26f277225ac3b5569921b286e4739cd1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/097882811-098297408.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a61625a16f2994b233877031469b5c8b942ec0204cc26750da7c2867ad602246
+size 5177101596
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/098297409-098654828.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098297409-098654828.json
new file mode 100644
index 0000000000000000000000000000000000000000..06c64f6ddfceaddd068d34351fcc1457dcb323fe
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098297409-098654828.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c10257a96a8d35ddbeebfdd4d77f9e8b297e9535772390448548b03fb5eadd5
+size 5229212918
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/098654832-098898994.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098654832-098898994.json
new file mode 100644
index 0000000000000000000000000000000000000000..0ed4f1f4b00769a62a7716a5832c0111a9303cbb
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098654832-098898994.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3c5dd60eaab38270fb57e0a5539fe3238b40e67efd9c0daa819d4d550d1144d1
+size 5789870939
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/098898996-099130444.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098898996-099130444.json
new file mode 100644
index 0000000000000000000000000000000000000000..1892e3b2350b6b7183b9d5aa0b4fbd6210ec3197
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/098898996-099130444.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4afc351b48919ab30283f76599f2581c0272877c05d209f6aff6ba01be3da719
+size 6104648795
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/099130445-099353754.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099130445-099353754.json
new file mode 100644
index 0000000000000000000000000000000000000000..0c1e9ca3e6c389ec9b99a6250c7a0e39d67d64fc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099130445-099353754.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0e92885787a2e60dd1ba8f1f3bef0454be3bf92a67bb3c093987a41900a104bb
+size 6037743135
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/099353755-099585524.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099353755-099585524.json
new file mode 100644
index 0000000000000000000000000000000000000000..68ff5c2a8932557075c0a7afe9c0c057cee88a70
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099353755-099585524.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0002f9e161a8e2dc58ae98c0cd5a2e9020c5d0dfdf3cbd40392fcfcc94a9ae97
+size 6024863160
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/099585525-099883236.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099585525-099883236.json
new file mode 100644
index 0000000000000000000000000000000000000000..ced18bf0549da2ebc9566ae969eaebf04c9bdbe8
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099585525-099883236.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5835f480748451b1fb7090e1440f0d5ce29f702a1d19edfb4dd1baf727173157
+size 5142470327
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/099883237-100127352.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099883237-100127352.json
new file mode 100644
index 0000000000000000000000000000000000000000..43526a43364e84f296227ba3c26cc01da88814b1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/099883237-100127352.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:abe372947c36a0c96da6302904d255d514aa3bc07e6939c5194c3aedb4b33c32
+size 5327782215
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/100127353-100479317.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100127353-100479317.json
new file mode 100644
index 0000000000000000000000000000000000000000..ad5ae09f963ce8d98f0b85299bc4b945fefe05c4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100127353-100479317.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bb81c321ce5a87ec4a2b35deac98c6ff1287ddba90186db0ef1a6e373eeda442
+size 6055197368
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/100479319-100806417.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100479319-100806417.json
new file mode 100644
index 0000000000000000000000000000000000000000..2074293e54595bcb9832b004e8118e983791d8d4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100479319-100806417.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:120781c3c41b331712ff8dc0d05d309e4d343f24332e27d6762a56d4e897f62c
+size 5589616914
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/100806418-101194936.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100806418-101194936.json
new file mode 100644
index 0000000000000000000000000000000000000000..0a887655d20886c2fba751a04ef5330247270a1c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/100806418-101194936.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4373ef7cad7871d672cb4bc5436863f4f5bbefd325407142b4a4cd7aadafc562
+size 4987957591
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/101194937-101603546.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101194937-101603546.json
new file mode 100644
index 0000000000000000000000000000000000000000..1a02035be60623614037a4ea4c30263494cee956
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101194937-101603546.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:74071ff0baaa5cd84c4b4ebbb9984e20f586addcf05e408f6f6525dc7f4b0408
+size 4926726475
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/101603547-101989629.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101603547-101989629.json
new file mode 100644
index 0000000000000000000000000000000000000000..99e156833d07bf92a2aa73acb8535d01eaa78607
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101603547-101989629.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7f40f856b7f949672d83dc0a2ce316a92441c854218b70403afbff2e9522788b
+size 4933699024
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/101989630-102369345.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101989630-102369345.json
new file mode 100644
index 0000000000000000000000000000000000000000..9686b53ece54b4a3330af5aa0398eb8c346fe87d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/101989630-102369345.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:634995c4df3cadc5e4838dedbab6a3cb6f8d08d3bfe54db5eb441a24e24855a4
+size 4852328399
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/102369348-102672538.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102369348-102672538.json
new file mode 100644
index 0000000000000000000000000000000000000000..573af4ae9ffd082120bf9941c6e5f7bb864e2844
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102369348-102672538.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:975d420c1d4a82e0f5cabc46cee930cd9a250d935ff4060b1ba75832ef779a88
+size 4561347898
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/102672539-102921717.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102672539-102921717.json
new file mode 100644
index 0000000000000000000000000000000000000000..ca1254b6d4daaa34111c9a57622bdc8ef747850a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102672539-102921717.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a764e3d12163fe98779071bfb71ed5d0e0a67e13ecc882781acbfa91138dc8c5
+size 4147980074
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/102921718-103151953.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102921718-103151953.json
new file mode 100644
index 0000000000000000000000000000000000000000..e8f0952e2528ed64ac6856c480c87cb5866721ec
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/102921718-103151953.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:edce3b38b9ae4140908364dedf40504ae47784d1267feae87ce984bff37edd04
+size 4091615265
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/103151954-103381119.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103151954-103381119.json
new file mode 100644
index 0000000000000000000000000000000000000000..06f4ca5dbbea10a54893de288034b38d26790565
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103151954-103381119.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:870078300d4f3c24c47fb2dffc05c1185cb7d921f9c942766f05b2b07bb6e31f
+size 4095565071
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/103381120-103709891.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103381120-103709891.json
new file mode 100644
index 0000000000000000000000000000000000000000..89eee4c675041f7a53380524a765b6f599b6e977
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103381120-103709891.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d51b8d0933676ef53aa1698b816823f1e698e8348d2cc3987bf5e25a9850f1be
+size 4092221282
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/103709892-103955281.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103709892-103955281.json
new file mode 100644
index 0000000000000000000000000000000000000000..6f39a235c771c10d207be317b185dee25e247324
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103709892-103955281.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cb7386e3199465beee05cdccfea7cdcc9772869315d7d334f3f6fb2de0e82db1
+size 4134726633
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/103955282-104183439.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103955282-104183439.json
new file mode 100644
index 0000000000000000000000000000000000000000..758c7409343d1a17285527c2d6b7fe316c037b04
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/103955282-104183439.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a13b7d0aa54598ccb197751ed03c3e3e7a7ced233a0a7cc7420cf5656e9f09d9
+size 4099079103
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/104183440-104429165.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104183440-104429165.json
new file mode 100644
index 0000000000000000000000000000000000000000..470cabfc5c25b08fb027032788fa27b1d3805041
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104183440-104429165.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b7b4a35d5fc96dfd24c55b2921b5c80cf5202c6dd25233e89ff1dc49c2c2ab11
+size 4200720938
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/104429166-104666678.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104429166-104666678.json
new file mode 100644
index 0000000000000000000000000000000000000000..341a5f56c1e88c9cfc3979a3f1c15c7697a0cedc
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104429166-104666678.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0af269c903588aa5bf7ffba0d6ebac57dcf56adb149ddbd1ac0c81e1172d6fcb
+size 4126777762
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/104666680-104916152.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104666680-104916152.json
new file mode 100644
index 0000000000000000000000000000000000000000..b277efcd83f5d85d014bf12ab4e8e34c689704dd
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104666680-104916152.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3ab38494c28b407908b754f7d5cbaabbefc9e818310993b4c8b553c3614e7124
+size 4048846113
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/104916153-105160166.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104916153-105160166.json
new file mode 100644
index 0000000000000000000000000000000000000000..e263caa458d040a96e5016b2609ddecee4a4b954
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/104916153-105160166.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:efac8b7a1bc644cbbd59263c341e0294f7ca0ac2727fabb3a03f1c37096233ba
+size 4171903823
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/105160167-105406732.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105160167-105406732.json
new file mode 100644
index 0000000000000000000000000000000000000000..8789bbf20d0c22a2eaf368b268219cedbdc56b6b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105160167-105406732.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0c0363f8c3d1761896187fdc1f8589562e71d79f6ad72e4c3d5308b1101a3921
+size 4148428875
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/105406733-105637827.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105406733-105637827.json
new file mode 100644
index 0000000000000000000000000000000000000000..3243f66cb8fe2786cbb84f23523d4e81e89434aa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105406733-105637827.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4784942ad862bbd7ef3b112c2737c527ef49ca7ba2efa8d0079a239728388dca
+size 3888977398
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/105637828-105858907.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105637828-105858907.json
new file mode 100644
index 0000000000000000000000000000000000000000..4f01c1509dcbc8160ad9c2c63041bbd547d20c16
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105637828-105858907.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:90c3f22205ff97e438c0bbd14980c4905b59ed8cdefd36d183a2d0cda24d8cdd
+size 4227669820
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/105858908-106086250.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105858908-106086250.json
new file mode 100644
index 0000000000000000000000000000000000000000..3523ece4c29aac5a64eb39ea8c016d6b86698712
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/105858908-106086250.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:928222e95cd437c39b76254deff2c2a6d65434e0e39e1c11e92369d1e554a5ba
+size 4355371914
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/106086251-106320601.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106086251-106320601.json
new file mode 100644
index 0000000000000000000000000000000000000000..fbf4f8fcf99ef1360e38bf9a619b38851c78bb41
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106086251-106320601.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:00eab7832dcbd3e046e51f297e20088835ae1dd1e3946cb2ea471ed0a15ceb58
+size 4075065577
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/106320602-106557095.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106320602-106557095.json
new file mode 100644
index 0000000000000000000000000000000000000000..53efad3a90af1bae1e979fc3da9dbbd1e72a51cb
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106320602-106557095.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:35eb76f6f0a0732a3658ff40c7606ea3b442ef027ef61f138426d779ced082ac
+size 4035416235
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/106557096-106788453.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106557096-106788453.json
new file mode 100644
index 0000000000000000000000000000000000000000..47b21fa89ddd04be6f13b044722b009bd96b047a
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106557096-106788453.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:17c542f55fa7d732167a71e1e3f9ec7ae47b8a0a83c6958d22f230fc2f4e8caa
+size 4194890995
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/106788454-107034246.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106788454-107034246.json
new file mode 100644
index 0000000000000000000000000000000000000000..30214493fd1b4e2aaadfed90379967945f6fdcbe
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/106788454-107034246.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9c0f04316e78828d1f6f44c58e15fbd43adb4bd7707c9c20fdba2dacae4b4c52
+size 4101842423
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/107034248-107270814.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107034248-107270814.json
new file mode 100644
index 0000000000000000000000000000000000000000..1fecc75e6252f80fa0c7c4082345c51a063cde3b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107034248-107270814.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a4ad0ebc7d9c7c31b45c951a26f6004a8c3990534ebe588d6bcec7d23d4ba6cc
+size 4218348765
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/107270815-107509281.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107270815-107509281.json
new file mode 100644
index 0000000000000000000000000000000000000000..2154d2f54d8bc3d01f496491cb1ccea31d396576
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107270815-107509281.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3d996f7177421804ba4af4ba1483e635d244e6098870c2547b7f0af4f88c5047
+size 4143119014
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/107509282-107811252.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107509282-107811252.json
new file mode 100644
index 0000000000000000000000000000000000000000..7f6da3d7ec4e3fcd91f5e03ec3b23f3dd51d8ed6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107509282-107811252.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:79ab309c466e066305aa44166c1cd38d027a38d92b0f15281ed91cb8a933f72d
+size 4033771167
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/107811254-108121655.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107811254-108121655.json
new file mode 100644
index 0000000000000000000000000000000000000000..5e4525c23a5c31dcadcd1db067c0ebacc23e7d10
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/107811254-108121655.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f9ca82822b66a328791efad1d17b5581ed2eaa57419b9e5a37e82efaf788be72
+size 4027885396
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/108121656-108425392.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108121656-108425392.json
new file mode 100644
index 0000000000000000000000000000000000000000..2890514e473b4e77a0892bad3ac3325f4b4f5632
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108121656-108425392.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ed5de563ae1dbfb59d0de0cd4b5499103cada308d9795b5b534534da0dc43c00
+size 4108183272
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/108425393-108640638.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108425393-108640638.json
new file mode 100644
index 0000000000000000000000000000000000000000..51adde1072a4e8ddc7fb58fdc4f1d4e259c0a140
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108425393-108640638.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a1102b746d568c28068a3d53c49352d99647091a4b668eb0be9b21748639016c
+size 5576198590
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/108640639-108903082.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108640639-108903082.json
new file mode 100644
index 0000000000000000000000000000000000000000..80c10fd36d32630567af72f629e71bbd38782bd7
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108640639-108903082.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:64584b1f2bb64c6189c4ee319ade354cdd73bb2d1cc6ebf507df4196f866be66
+size 5599521296
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/108903083-109114822.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108903083-109114822.json
new file mode 100644
index 0000000000000000000000000000000000000000..406c5835d8a1bf82f463c874274cee4592c06d75
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/108903083-109114822.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:71dc7d478b51381ed756dde8f436a26fe82db9fb240c82475c429f2f904a2760
+size 5254071866
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/109114823-109322261.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109114823-109322261.json
new file mode 100644
index 0000000000000000000000000000000000000000..54c5354e6ec911adf8a945b1db95fcf92c918e42
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109114823-109322261.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e8d8a36a780d0998f50b376eb70d91c0243ff507745d253356cf7662cbf3e874
+size 5344816699
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/109322262-109655399.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109322262-109655399.json
new file mode 100644
index 0000000000000000000000000000000000000000..52f5df1796442b9f87b6d99e3c90bce22993dc4e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109322262-109655399.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fef7ed63f1998bd869746e26b7e0d99697378bec3b5c430586869f1e304f581c
+size 5677592341
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/109655401-109971100.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109655401-109971100.json
new file mode 100644
index 0000000000000000000000000000000000000000..a7c6f007c0cafec01b573a4c3a6e94eeeed364d5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109655401-109971100.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9cf4d52e21cb327bec6919d7157b6dc70ea1d1c31861f4dca004b522062f6c61
+size 5348798443
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/109971101-110221964.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109971101-110221964.json
new file mode 100644
index 0000000000000000000000000000000000000000..2393d74a3844b7851235e7c962f1d3621c25b225
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/109971101-110221964.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:873d2b7e93f3e3a74ce2181c6dc7a491729b63461ecbec56030c359524360c55
+size 5448025602
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/110221965-110430462.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110221965-110430462.json
new file mode 100644
index 0000000000000000000000000000000000000000..6c316200ebf0f5cb4bd5ad50c903f55b508f67b5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110221965-110430462.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c5622de7e8d21b42465510132f87fcff628bddd7b81039fd13851c325a1c1b99
+size 5281359966
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/110430463-110640374.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110430463-110640374.json
new file mode 100644
index 0000000000000000000000000000000000000000..ea4019a2fb4204771a57e11b3bbb6f3001ab1305
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110430463-110640374.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d90cae713ad38892f9f7ec73ebe830335e652b2f12774b4510ad8ba224ca41e8
+size 5173698523
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/110640375-110848604.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110640375-110848604.json
new file mode 100644
index 0000000000000000000000000000000000000000..2075ca5db4b27b35f9ed5fffb3472306702ccb17
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110640375-110848604.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bec64ccefdc1180a3e787f1788a61eb514ad965ddb528aacf739aae22d70e736
+size 4672005370
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/110848605-111172149.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110848605-111172149.json
new file mode 100644
index 0000000000000000000000000000000000000000..e04402e69aa1bdb162a18a32ddb9ae389c81616b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/110848605-111172149.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f2970a395652e4b13b36ed74013976632a589f47fceca2afd5582189681a20d4
+size 5015677833
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/111172151-111505542.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111172151-111505542.json
new file mode 100644
index 0000000000000000000000000000000000000000..531cda1f611da009eef6990845f6e760a2115f92
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111172151-111505542.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fa1c86203ba5e137ca515a9871efa67ca45d51b3c8fd7389034cf86394d20f21
+size 5419341987
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/111505543-111878499.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111505543-111878499.json
new file mode 100644
index 0000000000000000000000000000000000000000..0a225692117fbf5f1916421cde6b4ef4406d1819
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111505543-111878499.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5d6a681d3b91a79af0483d360f527aa283676bf8bb5c1056230276f3894b3f6f
+size 5584797268
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/111878501-112265667.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111878501-112265667.json
new file mode 100644
index 0000000000000000000000000000000000000000..6590cdf3fb0fb14301da9c848e626da05bffcc7b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/111878501-112265667.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0eac04d57871f2c9fe2eaad8f33235db7a9725e2afda2c4de397e9ef3abff012
+size 5760217056
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/112265669-112503052.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112265669-112503052.json
new file mode 100644
index 0000000000000000000000000000000000000000..9d1bfd76fffacb5a3c6e1f4ece65db2a2589db1d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112265669-112503052.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6c0c33c082e7fb29f7a0fe4a899538c35dce3965fa653858c5e21de6c3a46662
+size 4700058680
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/112503053-112727095.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112503053-112727095.json
new file mode 100644
index 0000000000000000000000000000000000000000..16a261b45b274c0f6ef2c30f1b6034cb382f8465
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112503053-112727095.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:02a05017b9cbfab579f739cc00225a89ae54279a4ed654cd8450df63fb5f81c5
+size 3974590597
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/112727096-112946976.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112727096-112946976.json
new file mode 100644
index 0000000000000000000000000000000000000000..4f4f5ed6cbb27e8229154f1e715aa4c6307a911d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112727096-112946976.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b40d620127ed97eb375260f384bd03c4a2b621d9a234581260a31d18a4806896
+size 5267064557
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/112946977-113157457.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112946977-113157457.json
new file mode 100644
index 0000000000000000000000000000000000000000..696ba15c5acb64660d133e02257726f1762bbcf5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/112946977-113157457.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:edc6b602264590abf4b358ab93d9a0c768c9e0676e08efa27eae162b16444624
+size 5177894836
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/113157458-113392301.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113157458-113392301.json
new file mode 100644
index 0000000000000000000000000000000000000000..a18ed9684e0375fe24fe303979023bd8b870caaa
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113157458-113392301.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3cd7420cc0e07f6d58e0846249919e79dc50722139ea281717a9cb7d4a656e12
+size 4369542502
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/113392302-113634451.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113392302-113634451.json
new file mode 100644
index 0000000000000000000000000000000000000000..6888732ddf06056b29dd1cc19d2723f1c1c07cbb
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113392302-113634451.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d5123910fb14fe1ecff169bed784235ad8d79148e6ce4f67fd8688155a19ce1f
+size 4062554340
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/113634452-113880296.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113634452-113880296.json
new file mode 100644
index 0000000000000000000000000000000000000000..855d7e2dcddaf383dac754d5cd4492e3f1d88456
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113634452-113880296.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1a2ea4a151f10d62fbf8f559514cceed53306fc50dfc6b297f71557b7616f51a
+size 4066267288
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/113880297-114141583.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113880297-114141583.json
new file mode 100644
index 0000000000000000000000000000000000000000..280e64d8f8ebf76c08071722c483e8811a605b6e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/113880297-114141583.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:25c645dbb4f54b1d448810a105b78e7d824ea90b74d1778cd3b94b7e82eaec4c
+size 4048950982
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/114141584-114402115.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114141584-114402115.json
new file mode 100644
index 0000000000000000000000000000000000000000..e0425f7d5cddf4077631fd939e156fc51afb3019
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114141584-114402115.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c9fb0b1b321b88ac962a60a2744a0170384ebe5c3d484990d6cfc601190f0f4c
+size 4105226092
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/114402116-114640166.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114402116-114640166.json
new file mode 100644
index 0000000000000000000000000000000000000000..d68cd077071014df2f5d8308c9b5b520a6e078df
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114402116-114640166.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a61509db75f8f8348a2589825ef18313aa8c588734978b746763dbe177af70f6
+size 4117511266
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/114640168-114910413.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114640168-114910413.json
new file mode 100644
index 0000000000000000000000000000000000000000..0e3e12595b964a48040ea99b31d42928088b8abd
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114640168-114910413.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c6ba49f82909539bb911537b7c76fcef5e88fc25e0f3cce0223565c3cf23b210
+size 4102026382
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/114910414-115135977.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114910414-115135977.json
new file mode 100644
index 0000000000000000000000000000000000000000..071d57fe1753407d319695fb7d741d6c28642f18
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/114910414-115135977.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e0ee7338d378b69055f0d0cb444d502fc178f8dc1996afc035a6e23bf18e9b5a
+size 3825650814
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/115135978-115366525.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115135978-115366525.json
new file mode 100644
index 0000000000000000000000000000000000000000..e602435301aea36538489559a16f4d9c1d045be2
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115135978-115366525.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:42281901cdafdbfee0c2698a0603b5af79c1141c58b8eff5858bff251d794e89
+size 4031068716
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/115366527-115599236.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115366527-115599236.json
new file mode 100644
index 0000000000000000000000000000000000000000..d0b058312ecdd3fac8631ff51307f38394349cb5
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115366527-115599236.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:b799df68403f02289ec3605f0da03569e77964ffcd7719fd6e03147ae04e53b9
+size 4088844530
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/115599237-115841644.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115599237-115841644.json
new file mode 100644
index 0000000000000000000000000000000000000000..aac1bfc891b46e2d5a9063734b6b20bb06b5a991
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115599237-115841644.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:13862df18bbfd9a167ff3775b19288e7e5959230e7fd1d561ea77ee56995d6ae
+size 3959832904
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/115841645-116081229.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115841645-116081229.json
new file mode 100644
index 0000000000000000000000000000000000000000..28caacfe0d9d8f290cfe7713f93fae60d4b6ffd3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/115841645-116081229.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:65188d5768d2a4fb78a2921f725e394a0e7392975f7671b6dbae1d91d08e96c6
+size 4142075299
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/116081230-116303275.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116081230-116303275.json
new file mode 100644
index 0000000000000000000000000000000000000000..c4bf06d15a1b3c9c93e9e14f2fe681b885e04a4c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116081230-116303275.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1ea86c9146a62b041209179460effad695461ccf165f3277b24c0fc216d59739
+size 4011571189
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/116303276-116543878.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116303276-116543878.json
new file mode 100644
index 0000000000000000000000000000000000000000..f9d62df150e8a8c8edbc5e1aae351c1b745e9ac1
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116303276-116543878.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:33eb7230fd23eca28588532d62a42a3012d56f3cb100387ee7d0909406e51341
+size 4071233379
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/116543879-116771894.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116543879-116771894.json
new file mode 100644
index 0000000000000000000000000000000000000000..b355d0b4d5cb07f98695b8057a8896c415524ddf
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116543879-116771894.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f6ddea2c341e162d532af9ac2b1e8bf76199a932e463f11ea2ac3a48aa338497
+size 4093757921
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/116771895-117002191.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116771895-117002191.json
new file mode 100644
index 0000000000000000000000000000000000000000..f7e78922f1189d0da942f4de6cc9cce9747018d8
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/116771895-117002191.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c649147a54e1d68d8d38b27a05ea95ec120fe15e7f0d58ceaafd0363d6e1a7bd
+size 3825480191
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/117002192-117238717.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117002192-117238717.json
new file mode 100644
index 0000000000000000000000000000000000000000..6ddf33ac341f52585e650c6e6e74e7d7ba06d369
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117002192-117238717.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:38d039aacfa5c6e31b40050eb825e5da8d3c07f0bec44f892e94305818b29595
+size 3997191354
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/117238718-117456414.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117238718-117456414.json
new file mode 100644
index 0000000000000000000000000000000000000000..3ead3169a91acedc19365f8d8c3d1014d8b0a86e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117238718-117456414.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c4dbdf1e4f69f93be0c7b5046abfce01ef07a9db99b3cab2c6341e32b7ae42a9
+size 3696858300
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/117456415-117798278.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117456415-117798278.json
new file mode 100644
index 0000000000000000000000000000000000000000..5aa1994db854dcd5eb13f77e0ef2b8675875f73d
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117456415-117798278.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:863b0f70fcfa54e690cbee111b5f7c2e6fe6d44d2c8941b0badb030796722c53
+size 4682546056
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/117798279-118144135.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117798279-118144135.json
new file mode 100644
index 0000000000000000000000000000000000000000..b84ba91178dc139e0c1fe7321acfb4d9f2dbb70b
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/117798279-118144135.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4eaf745f990413fb59f95d6ac544df873ba5daf2291dc1fb94284e700d4c2b1c
+size 5290661021
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/118144137-118485654.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118144137-118485654.json
new file mode 100644
index 0000000000000000000000000000000000000000..c562ff4021278ac0a3f08650f587fcd5811e7f24
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118144137-118485654.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:6bc1e09fc3575f74b9b775d7de9aad3ec4b718ab83641099f393e006f0a8101c
+size 5268586845
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/118485655-118809366.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118485655-118809366.json
new file mode 100644
index 0000000000000000000000000000000000000000..8b127ea6b3ab667b2153f6e9cce33947afb7cff3
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118485655-118809366.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:590d589a98c9e8ffa9608e8dbb491f5fdac772e392b32deacb54c26351b07ca9
+size 5241877903
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/118809367-119110211.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118809367-119110211.json
new file mode 100644
index 0000000000000000000000000000000000000000..b2c4257cc0221a909079d0a93ee89ff26b34503c
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/118809367-119110211.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e1dc5d03204b58ff6d5846daf9c81f0b0537771d8a54379efb17d971c3ab72d5
+size 4514719557
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/119110212-119413608.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119110212-119413608.json
new file mode 100644
index 0000000000000000000000000000000000000000..0dcf4e010eeef1827c55f5c223002008512e7c2e
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119110212-119413608.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2ef15244dc1655b16504bcc051ffadb0570c9f32bacf057c8f026e9423fed00c
+size 4926871869
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/119413610-119891271.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119413610-119891271.json
new file mode 100644
index 0000000000000000000000000000000000000000..831445c638789ca114cbca58ad31cfd23126d196
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119413610-119891271.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ef2c408fe00bbedda18e1cc8479b10db290d74ef6628e1d6cd175d8e466f208e
+size 5052214783
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/119891273-120281506.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119891273-120281506.json
new file mode 100644
index 0000000000000000000000000000000000000000..a071809863b49051b1652d6f2ac6e794ec8e4bf6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/119891273-120281506.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0fe29c424c21315c7df269aa48e29cf5e004704f2c4786810ec4b1f8affc9a88
+size 5018462961
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/120281507-120651361.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/120281507-120651361.json
new file mode 100644
index 0000000000000000000000000000000000000000..449214cf08128528405ab3faa343f39d19dd3ad6
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/120281507-120651361.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1c01a7d3e67f05f3c0795577aaf16cfb36a495528b22ca4dadf8909004a3a150
+size 5019101676
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/120651363-121026026.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/120651363-121026026.json
new file mode 100644
index 0000000000000000000000000000000000000000..245ea4a3e6b84c6b9ef1bc05a3a968e615c6f5e4
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/120651363-121026026.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c26528a985edee305bb72845ed160af94fb41abd8fe85eec07c03abbc2821495
+size 4899938588
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/121026027-121272957.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/121026027-121272957.json
new file mode 100644
index 0000000000000000000000000000000000000000..807bab0844117f551e4a83da6e4ea866be18c850
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/121026027-121272957.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:955c50a61c73462242472ec05374d38b114ab0ee90dfceaa2b307b85b7252785
+size 5092476955
diff --git a/data/b3lyp_pm6_chnopsfcl500nosalt/train/121272958-121494125.json b/data/b3lyp_pm6_chnopsfcl500nosalt/train/121272958-121494125.json
new file mode 100644
index 0000000000000000000000000000000000000000..6491109e633c0bc305008869d7bd5d6e18ffd587
--- /dev/null
+++ b/data/b3lyp_pm6_chnopsfcl500nosalt/train/121272958-121494125.json
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:55498b1d0cac29d13827b6cf49ba89a2aace45cf0aa9e92735b288d1728c6e17
+size 3166530000