Upload pubchemqc-b3lyp.py with huggingface_hub

pubchemqc-b3lyp.py

@@ -0,0 +1,1884 @@
+# Copyright 2020 The HuggingFace Datasets Authors and the current dataset script contributor.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""loading script for the pubchemqc-b3lyp data"""
+
+import ijson
+import datasets
+
+
+_CITATION = """\
+@article{Nakata2023,
+abstract = {The presented “PubChemQC B3LYP/6-31G*//PM6” data set is composed of the electronic properties of 85,938,443 molecules, encompassing a broad spectrum of molecules from essential compounds to biomolecules with a molecular weight up to 1000. These molecules account for 94.0% of the original PubChem Compound catalog as of August 29, 2016. The electronic properties, including orbitals, orbital energies, total energies, dipole moments, and other pertinent properties, were computed by using the B3LYP/6-31G* and PM6 methods. The data set, available in three formats, namely, GAMESS quantum chemistry program files, selected JSON output files, and a PostgreSQL database, provides researchers with the ability to query molecular properties. It is further subdivided into five subdata sets for more specific data. The first two subsets encompass molecules with carbon, hydrogen, oxygen, and nitrogen with molecular weights under 300 and 500, respectively. The third and fourth subsets incorporate molecules with carbon, hydrogen, nitrogen, oxygen, phosphorus, sulfur, fluorine, and chlorine, with molecular weights under 300 and 500, respectively. The fifth subset comprises molecules with carbon, hydrogen, nitrogen, oxygen, phosphorus, sulfur, fluorine, chlorine, sodium, potassium, magnesium, and calcium, with a molecular weight of under 500. The coefficients of determination for the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap range from 0.892 (for CHON500) to 0.803 (for the whole data set). These comprehensive results pave the way for applications in drug discovery and materials science, among others. The data sets can be accessed under the Creative Commons Attribution 4.0 International license at the following web address: https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.},
+author = {Maho Nakata and Toshiyuki Maeda},
+doi = {10.1021/ACS.JCIM.3C00899/ASSET/IMAGES/MEDIUM/CI3C00899_0012.GIF},
+issn = {1549960X},
+issue = {18},
+journal = {Journal of Chemical Information and Modeling},
+month = {9},
+pages = {5734-5754},
+pmid = {37677147},
+publisher = {American Chemical Society},
+title = {PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations},
+volume = {63},
+url = {https://pubs.acs.org/doi/abs/10.1021/acs.jcim.3c00899},
+year = {2023},
+}
+"""
+
+_DESCRIPTION = """\
+The presented “PubChemQC B3LYP/6-31G*//PM6” data set is composed of the electronic \
+properties of 85,938,443 molecules, encompassing a broad spectrum of molecules from \
+essential compounds to biomolecules with a molecular weight up to 1000. These molecules \
+account for 94.0% of the original PubChem Compound catalog as of August 29, 2016. \
+The electronic properties, including orbitals, orbital energies, total energies, dipole \
+moments, and other pertinent properties, were computed by using the B3LYP/6-31G* and PM6 \
+methods.
+"""
+
+_HOMEPAGE = "https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html"
+
+_LICENSE = "https://creativecommons.org/licenses/by/4.0"
+
+_BASE_DATA_URL_FORMAT_STR = "https://huggingface.co/datasets/molssiai-hub/pubchemqc/resolve/main/data/{name}/train/{range}.json"
+
+_CONFIG_NAMES = [
+    "b3lyp_pm6",
+    "b3lyp_pm6_chon300nosalt",
+    "b3lyp_pm6_chon500nosalt",
+    "b3lyp_pm6_chnopsfcl300nosalt",
+    "b3lyp_pm6_chnopsfcl500nosalt",
+    "b3lyp_pm6_chnopsfclnakmgca500"
+]
+
+_FEATURE_KEYS = [
+    'cid',
+    'state',
+    'pubchem-inchi',
+    'pubchem-charge',
+    'pubchem-version',
+    'name',
+    'coordinates',
+    'atomic-numbers',
+    'atom-count',
+    'heavy-atom-count',
+    'core-electrons',
+    'bond-order',
+    'connection-indices',
+    'formula',
+    'version',
+    'obabel-inchi',
+    'pm6-obabel-canonical-smiles',
+    'charge',
+    'energy-beta-gap',
+    'energy-beta-homo',
+    'energy-beta-lumo',
+    'energy-alpha-gap',
+    'energy-alpha-homo',
+    'energy-alpha-lumo',
+    'total-energy',
+    'homos',
+    'orbital-energies',
+    'mo-count',
+    'basis-count',
+    'multiplicity',
+    'molecular-mass',
+    'number-of-atoms',
+    'lowdin-partial-charges',
+    'mulliken-partial-charges',
+    'dipole-moment',
+    'pubchem-multiplicity',
+    'pubchem-obabel-canonical-smiles',
+    'pubchem-isomeric-smiles',
+    'pubchem-molecular-weight',
+    'pubchem-molecular-formula'
+]
+
+_FEATURE_TYPES = datasets.Features(
+    {
+        "cid": datasets.Value(dtype="int64", id=None),
+        "state": datasets.Value(dtype="string", id=None),
+        "pubchem-inchi": datasets.Value(dtype="string", id=None),
+        "pubchem-charge": datasets.Value(dtype="int64", id=None),
+        "pubchem-version": datasets.Value(dtype="string", id=None),
+        "name": datasets.Value(dtype="string", id=None),
+        "coordinates": datasets.Sequence(feature=datasets.Value(dtype="float64", id=None), length=-1, id=None),
+        "atomic-numbers": datasets.Sequence(feature=datasets.Value(dtype="int64", id=None), length=-1, id=None),
+        "atom-count": datasets.Value(dtype="int64", id=None),
+        "heavy-atom-count": datasets.Value(dtype="int64", id=None),
+        "core-electrons": datasets.Sequence(feature=datasets.Value(dtype="int64", id=None), length=-1, id=None),
+        "bond-order": datasets.Sequence(feature=datasets.Value(dtype="int64", id=None), length=-1, id=None),
+        "connection-indices": datasets.Sequence(feature=datasets.Value(dtype="int64", id=None), length=-1, id=None),
+        "formula": datasets.Value(dtype="string", id=None),
+        "version": datasets.Value(dtype="string", id=None),
+        "obabel-inchi": datasets.Value(dtype="string", id=None),
+        "pm6-obabel-canonical-smiles": datasets.Value(dtype="string", id=None),
+        "charge": datasets.Value(dtype="int64", id=None),
+        "energy-beta-gap": datasets.Value(dtype="float64", id=None),
+        "energy-beta-homo": datasets.Value(dtype="float64", id=None),
+        "energy-beta-lumo": datasets.Value(dtype="float64", id=None),
+        "energy-alpha-gap": datasets.Value(dtype="float64", id=None),
+        "energy-alpha-homo": datasets.Value(dtype="float64", id=None),
+        "energy-alpha-lumo": datasets.Value(dtype="float64", id=None),
+        "total-energy": datasets.Value(dtype="float64", id=None),
+        "homos": datasets.Sequence(feature=datasets.Value(dtype="int64", id=None), length=-1, id=None),
+        "orbital-energies": datasets.Sequence(feature=datasets.Sequence(feature=datasets.Value(dtype="float64", id=None), length=-1, id=None), length=-1, id=None),
+        "mo-count": datasets.Value(dtype="int64", id=None),
+        "basis-count": datasets.Value(dtype="int64", id=None),
+        "multiplicity": datasets.Value(dtype="int64", id=None),
+        "molecular-mass": datasets.Value(dtype="float64", id=None),
+        "number-of-atoms": datasets.Value(dtype="int64", id=None),
+        "lowdin-partial-charges": datasets.Sequence(feature=datasets.Value(dtype="float64", id=None), length=-1, id=None),
+        "mulliken-partial-charges": datasets.Sequence(feature=datasets.Value(dtype="float64", id=None), length=-1, id=None),
+        "dipole-moment": datasets.Value(dtype="float64", id=None),
+        "pubchem-multiplicity": datasets.Value(dtype="int64", id=None),
+        "pubchem-obabel-canonical-smiles": datasets.Value(dtype="string", id=None),
+        'pubchem-isomeric-smiles': datasets.Value(dtype="string", id=None),
+        "pubchem-molecular-weight": datasets.Value(dtype="float64", id=None),
+        "pubchem-molecular-formula": datasets.Value(dtype="string", id=None),
+    }
+)
+
+_ID_RANGES_B3LYP_PM6 = [
+    "069838214-070067759",
+    "016418668-016622411",
+    "018248993-018501518",
+    "080598281-080799107",
+    "050460404-050669555",
+    "089044623-089269002",
+    "052430628-052673047",
+    "050245960-050460403",
+    "083205711-083406375",
+    "068061518-068284290",
+    "027714325-028367889",
+    "000000001-000253696",
+    "097278004-097482378",
+    "001687096-002009718",
+    "093246646-093447393",
+    "074250632-075507818",
+    "109698559-109914622",
+    "095261252-095462819",
+    "081801790-082002124",
+    "043121110-043321695",
+    "066926358-067148252",
+    "039406497-040154274",
+    "062875058-063075606",
+    "043522281-043722983",
+    "004997250-005220177",
+    "094253942-094454501",
+    "081601176-081801789",
+    "068502199-068722952",
+    "097886617-098106994",
+    "101520800-101784274",
+    "075507819-076965970",
+    "062072696-062273137",
+    "045586430-045805292",
+    "108469989-108670985",
+    "082604005-082804581",
+    "120069554-120278439",
+    "008835467-009074444",
+    "112655106-112856951",
+    "103158479-103359312",
+    "056146357-056347853",
+    "019488508-019703067",
+    "020253760-020549110",
+    "107664738-107866036",
+    "083807474-084008211",
+    "040154275-040743801",
+    "020823895-021041615",
+    "087551363-087800478",
+    "068284291-068502198",
+    "097482379-097684978",
+    "023098136-023422039",
+    "017379703-017584491",
+    "109274931-109483471",
+    "116076960-116277746",
+    "023695704-023957050",
+    "054938049-055138612",
+    "009317711-009561456",
+    "073213210-074250631",
+    "110729402-110932217",
+    "082403521-082604004",
+    "044139774-044414522",
+    "070541718-070768491",
+    "057707755-057938179",
+    "116478905-116680795",
+    "004562802-004786579",
+    "070305863-070541717",
+    "071874892-072076290",
+    "001194894-001426768",
+    "079595038-079795541",
+    "060266706-060467686",
+    "005220178-005478786",
+    "079996245-080196714",
+    "106255750-106457061",
+    "105451910-105653107",
+    "087050400-087301606",
+    "036185344-038234901",
+    "042391117-042714925",
+    "102042996-102298261",
+    "112856952-113058407",
+    "121337267-121494125",
+    "066085824-066286345",
+    "079394423-079595037",
+    "006826337-007176354",
+    "084208787-084410291",
+    "063476623-063677410",
+    "105250935-105451909",
+    "046008145-046227079",
+    "050669556-050873793",
+    "059789367-060039314",
+    "121123661-121337266",
+    "059559916-059789366",
+    "003242748-003461775",
+    "007176355-007449540",
+    "119643196-119851991",
+    "023422041-023695669",
+    "097684979-097886616",
+    "107463348-107664737",
+    "005862345-006190260",
+    "083406376-083606831",
+    "096269672-096471110",
+    "069612798-069838213",
+    "002552285-002804369",
+    "080799108-080999622",
+    "003899016-004119706",
+    "104849339-105050142",
+    "109483473-109698558",
+    "043722984-043926848",
+    "006504211-006826336",
+    "010542013-010773379",
+    "038234918-039406494",
+    "118143532-118360971",
+    "005478787-005862344",
+    "117086426-117288091",
+    "063677411-063879293",
+    "106054712-106255749",
+    "067148253-067368219",
+    "118801814-119014242",
+    "107262257-107463347",
+    "084008212-084208786",
+    "108670986-108872508",
+    "070067760-070305862",
+    "086827832-087050399",
+    "018501519-018777647",
+    "079194099-079394422",
+    "018777648-019029724",
+    "098855980-099060097",
+    "041733630-042391116",
+    "112024942-112245949",
+    "106457062-106657998",
+    "007683236-007896656",
+    "017584492-018042736",
+    "007896657-008126070",
+    "012519140-013258253",
+    "119224645-119431401",
+    "066487152-066703856",
+    "067591395-067830698",
+    "000738833-000967529",
+    "120914890-121123660",
+    "052673048-052915909",
+    "052915910-053168351",
+    "004341752-004562801",
+    "109914623-110118745",
+    "067368220-067591394",
+    "064280438-064480989",
+    "022774226-023098135",
+    "025069870-025340337",
+    "105653108-105853686",
+    "000967530-001194893",
+    "062674137-062875057",
+    "090159716-090383532",
+    "092639644-092841886",
+    "010773380-011009162",
+    "079795542-079996244",
+    "047007890-048201959",
+    "119851992-120069553",
+    "057002094-057226938",
+    "119431402-119643195",
+    "119014243-119224644",
+    "093044840-093246645",
+    "100331198-100532635",
+    "065684618-065885224",
+    "054189379-054472509",
+    "106657999-106860006",
+    "055742931-055944904",
+    "072545233-073213209",
+    "061471322-061671774",
+    "078792790-078993619",
+    "096068544-096269671",
+    "024843983-025069869",
+    "088315671-088567103",
+    "060869412-061069970",
+    "003461778-003683221",
+    "093649966-093851046",
+    "067830699-068061517",
+    "105050143-105250934",
+    "114869070-115070740",
+    "082202929-082403520",
+    "019703069-019986827",
+    "091074701-091308340",
+    "069164715-069386128",
+    "102298264-102548258",
+    "111804560-112024940",
+    "057473634-057707754",
+    "061069971-061270556",
+    "051662685-051906947",
+    "015767396-016203391",
+    "108872509-109073823",
+    "011474898-011701281",
+    "051906948-052163952",
+    "014116820-015061896",
+    "055138613-055340010",
+    "117489164-117702788",
+    "120701700-120914889",
+    "093447394-093649965",
+    "066703857-066926357",
+    "113460821-113662218",
+    "063276177-063476622",
+    "102957567-103158478",
+    "064480990-064682056",
+    "108269163-108469988",
+    "013258290-014116756",
+    "019264034-019488507",
+    "043321696-043522280",
+    "100130172-100331197",
+    "087301607-087551362",
+    "053906020-054189377",
+    "049808870-050033093",
+    "116881648-117086425",
+    "026862533-027714305",
+    "029340288-030252867",
+    "098635916-098855979",
+    "089938436-090159715",
+    "071427538-071658020",
+    "008584963-008835466",
+    "110118746-110326719",
+    "078993620-079194098",
+    "099060098-099266087",
+    "102756503-102957566",
+    "072076291-072545232",
+    "055541373-055742930",
+    "034626922-036185297",
+    "024209591-024428440",
+    "053623448-053906019",
+    "057226939-057473633",
+    "096672925-096874348",
+    "048201980-049808869",
+    "111370237-111583698",
+    "050873794-051123310",
+    "111583699-111804559",
+    "098388562-098635915",
+    "019986828-020253759",
+    "095059742-095261251",
+    "120278440-120490161",
+    "064682057-064882517",
+    "011244432-011474897",
+    "061270557-061471321",
+    "056347854-056549247",
+    "100532636-100737716",
+    "024629876-024843982",
+    "044414525-044667922",
+    "087800479-088065439",
+    "061872192-062072695",
+    "055340011-055541372",
+    "117288092-117489163",
+    "025340338-025684809",
+    "095664613-095867002",
+    "098106995-098388561",
+    "070768492-070982906",
+    "041114773-041733629",
+    "117702789-117926586",
+    "084410292-084611212",
+    "092436183-092639643",
+    "100737717-100988360",
+    "081400427-081601175",
+    "006190261-006504210",
+    "054472510-054726377",
+    "070982907-071200898",
+    "002804370-003018593",
+    "060039315-060266705",
+    "001426770-001687095",
+    "016888133-017126668",
+    "058859492-059101427",
+    "083005157-083205710",
+    "115070741-115271900",
+    "060467687-060668792",
+    "063075607-063276176",
+    "008348112-008584961",
+    "056549248-056784475",
+    "026210317-026862532",
+    "089269003-089495112",
+    "068722953-068943375",
+    "082002125-082202928",
+    "114667779-114869069",
+    "118581018-118801813",
+    "008126072-008348110",
+    "053399292-053623447",
+    "118360972-118581017",
+    "066286346-066487151",
+    "045805293-046008144",
+    "046227080-046449704",
+    "084812012-086604548",
+    "115876156-116076959",
+    "071200899-071427537",
+    "101253713-101520799",
+    "059101428-059330760",
+    "051123311-051324457",
+    "104045737-104246570",
+    "114064430-114265517",
+    "105853687-106054711",
+    "086604549-086827831",
+    "031128104-032521525",
+    "113259602-113460820",
+    "032521528-034626919",
+    "092229790-092436182",
+    "016203393-016418667",
+    "064079771-064280437",
+    "095867003-096068543",
+    "099916491-100130171",
+    "092841887-093044839",
+    "069386129-069612797",
+    "000253697-000507790",
+    "080999623-081200048",
+    "117926588-118143531",
+    "065283562-065484049",
+    "104246571-104447580",
+    "052163953-052430627",
+    "058622640-058859491",
+    "088065440-088315670",
+    "110326720-110528243",
+    "076965971-078792789",
+    "016622412-016888132",
+    "011701282-011952003",
+    "062273138-062473557",
+    "113058408-113259601",
+    "091762562-091996244",
+    "090383537-090596056",
+    "114265518-114466685",
+    "084611213-084812011",
+    "110932218-111149618",
+    "100988361-101253712",
+    "011009163-011244431",
+    "071658021-071874891",
+    "060668793-060869411",
+    "028781382-029340286",
+    "009856051-010085437",
+    "082804582-083005156",
+    "107061195-107262256",
+    "095462820-095664612",
+    "009074445-009317709",
+    "115271901-115473442",
+    "058166102-058393491",
+    "113863267-114064429",
+    "055944905-056146356",
+    "002291227-002552284",
+    "004119707-004341751",
+    "030252869-031128101",
+    "064882518-065082875",
+    "091996246-092229789",
+    "007449541-007683235",
+    "103844951-104045736",
+    "080397063-080598280",
+    "094454502-094655257",
+    "042714926-042917209",
+    "103359313-103560061",
+    "065082876-065283561",
+    "025684810-026210309",
+    "096874349-097076075",
+    "116277747-116478904",
+    "021041616-021320960",
+    "004786580-004997249",
+    "109073824-109274930",
+    "011952004-012519139",
+    "003683222-003899013",
+    "093851047-094052601",
+    "091308341-091541850",
+    "115473443-115675045",
+    "015061897-015767391",
+    "099266088-099468150",
+    "114466686-114667778",
+    "051324458-051662684",
+    "111149619-111370236",
+    "059330761-059559915",
+    "018042737-018248992",
+    "050033094-050245959",
+    "089495113-089716886",
+    "054726378-054938048",
+    "110528244-110729401",
+    "090596057-090835579",
+    "103560062-103844950",
+    "094052602-094253941",
+    "089716887-089938435",
+    "068943376-069164713",
+    "028367890-028781381",
+    "094655258-094857535",
+    "107866037-108067849",
+    "120490162-120701699",
+    "115675046-115876155",
+    "083606832-083807473",
+    "022517041-022774225",
+    "021320963-021612445",
+    "080196715-080397062",
+    "000507791-000738832",
+    "002009719-002291226",
+    "104648369-104849338",
+    "003018594-003242747",
+    "017126669-017379702",
+    "097076076-097278003",
+    "043926849-044139773",
+    "021938775-022224336",
+    "102548259-102756502",
+    "063879294-064079770",
+    "046449705-046775736",
+    "010085438-010311631",
+    "108067850-108269162",
+    "106860007-107061194",
+    "116680796-116881647",
+    "040743804-041114772",
+    "088811422-089044622",
+    "021612446-021938774",
+    "023957051-024209590",
+    "057938180-058166101",
+    "090835580-091074700",
+    "042917210-043121109",
+    "065885225-066085823",
+    "024428441-024629875",
+    "045192129-045586429",
+    "053168352-053399291",
+    "101784275-102042995",
+    "112453071-112655105",
+    "081200049-081400426",
+    "019029725-019264033",
+    "091541851-091762561",
+    "065484050-065684617",
+    "020549112-020823893",
+    "099468151-099697131",
+    "088567104-088811421",
+    "094857536-095059741",
+    "009561457-009856050",
+    "062473558-062674136",
+    "113662219-113863266",
+    "104447581-104648368",
+    "096471111-096672924",
+    "112245950-112453070",
+    "010311632-010542012",
+    "061671775-061872191",
+    "099697132-099916490",
+    "044667925-045192128",
+    "046775739-047007889",
+    "056784476-057002093",
+    "058393492-058622639",
+    "022224337-022517040",
+]
+
+_ID_RANGES_B3LYP_PM6_CHON300NOSALT = [
+    '060885798-061345091',
+    '118294492-120431958',
+    '112305607-113258698',
+    '108228714-110456031',
+    '104337752-104758349',
+    '096761144-097451844',
+    '082694907-083183038',
+    '065808274-066247517',
+    '020525342-022088764',
+    '090912014-092541365',
+    '093493392-094258068',
+    '106902651-107435409',
+    '064828042-065252427',
+    '114376740-114900319',
+    '008642912-010913367',
+    '064382255-064828041',
+    '117264204-118294491',
+    '105763909-106377643',
+    '063466774-063946248',
+    '067472210-069221247',
+    '083611072-083968598',
+    '092541372-093493391',
+    '083968599-084616767',
+    '043541594-045816812',
+    '083183040-083611071',
+    '079936322-080443275',
+    '110456032-112305606',
+    '054724214-055269203',
+    '099628183-101699868',
+    '022088765-024696026',
+    '113258699-113778438',
+    '102731182-103196920',
+    '079480149-079936318',
+    '010913368-012360578',
+    '116370358-116832923',
+    '062550520-062990452',
+    '106377644-106902648',
+    '081902170-082312566',
+    '089199979-090912009',
+    '062990453-063466773',
+    '107435410-108228713',
+    '120431984-121494105',
+    '105284305-105763908',
+    '062187327-062550519',
+    '115811644-116370357',
+    '028806818-042625827',
+    '087432300-089199977',
+    '070981205-074892238',
+    '116832924-117264203',
+    '069221253-070981204',
+    '065252428-065808273',
+    '104758350-105284304',
+    '018370603-020525339',
+    '059666795-060885796',
+    '114900322-115293266',
+    '012360579-014810860',
+    '055269204-057881245',
+    '081402483-081902169',
+    '101699869-102731181',
+    '057881253-059666791',
+    '082312567-082694905',
+    '053256515-054724211',
+    '103196922-103863958',
+    '094258069-094878794',
+    '024696027-028806816',
+    '063946249-064382254',
+    '061345093-061790775',
+    '097451860-099628182',
+    '113778440-114376739',
+    '000800489-004460988',
+    '094878795-095543958',
+    '074892239-079065711',
+    '096266164-096761143',
+    '066247518-067472207',
+    '000000001-000800488',
+    '084616768-087432275',
+    '080919203-081402482',
+    '014810862-018370598',
+    '079065712-079480148',
+    '042625828-043541593',
+    '080443276-080919202',
+    '115293267-115811641',
+    '103863961-104337751',
+    '095543959-096266163',
+    '061790777-062187325',
+    '045816814-053256514',
+    '004460990-008642499'
+]
+
+_ID_RANGES_B3LYP_PM6_CHON500NOSALT = [
+    '011779671-012506722',
+    '097043125-097323196',
+    '116985091-117314832',
+    '119372631-120015593',
+    '090961029-091468139',
+    '019816070-020344086',
+    '092934827-093272425',
+    '107106007-107470999',
+    '045706063-046106681',
+    '062167823-062454040',
+    '060612846-060952412',
+    '069425275-069952259',
+    '102070666-102524741',
+    '099304156-099731092',
+    '081776355-082085126',
+    '093886444-094187014',
+    '017516237-018154283',
+    '094187015-094469403',
+    '060239662-060612841',
+    '096506018-096762767',
+    '106387709-106721768',
+    '021914903-022530703',
+    '016203747-016583938',
+    '114255042-114635920',
+    '083967281-084253986',
+    '086999041-087634529',
+    '028257968-028897475',
+    '118970822-119372630',
+    '063807298-064097257',
+    '069952261-070462083',
+    '103245624-103596969',
+    '093576682-093886443',
+    '067273139-067826521',
+    '083026410-083362685',
+    '045148432-045706062',
+    '059199053-059740521',
+    '002784338-003210427',
+    '009434087-009964286',
+    '104375203-104677693',
+    '104677694-105034316',
+    '105034317-105440256',
+    '068330055-068886172',
+    '121013253-121433756',
+    '053615079-054090764',
+    '071823810-072141822',
+    '082085127-082373624',
+    '095939052-096230757',
+    '066272518-066706412',
+    '051069787-051389928',
+    '061874453-062167822',
+    '030244637-032072533',
+    '071351774-071823809',
+    '094769496-095073978',
+    '047065077-049803996',
+    '070858305-071351773',
+    '024690082-025213933',
+    '055624446-055997441',
+    '028897478-030244625',
+    '116046246-116351177',
+    '062762810-063095573',
+    '092606229-092934826',
+    '098545201-098935415',
+    '018154284-018623472',
+    '023104603-023737427',
+    '066706413-067273138',
+    '111524260-112046646',
+    '061579585-061874443',
+    '113144488-113500510',
+    '107977556-108550314',
+    '106060993-106387707',
+    '017039671-017516236',
+    '043059010-043406002',
+    '115063881-115347573',
+    '079390820-079725142',
+    '100671752-101131773',
+    '072141823-073389392',
+    '107471000-107977553',
+    '013714614-015186135',
+    '084254109-084564824',
+    '019184785-019816069',
+    '117810327-118401593',
+    '044236312-045148431',
+    '009030222-009434085',
+    '009964287-010449296',
+    '113869748-114255041',
+    '120503737-121013252',
+    '043747549-044236311',
+    '007531176-007884136',
+    '068886175-069425274',
+    '098935416-099304153',
+    '115704652-116046245',
+    '046106682-046585419',
+    '101131774-101608070',
+    '001659481-002267011',
+    '092282091-092606228',
+    '052753623-053193519',
+    '025808687-026875966',
+    '114635922-115063880',
+    '043406003-043747548',
+    '104032434-104375201',
+    '038371664-039991220',
+    '115347574-115704651',
+    '024322298-024690080',
+    '040872012-041835868',
+    '101608071-102070665',
+    '088283762-088871111',
+    '112470749-112797052',
+    '063421353-063807297',
+    '056750861-057103101',
+    '080386285-080722072',
+    '083362686-083659460',
+    '110101447-110407357',
+    '100076424-100671750',
+    '061275750-061579583',
+    '018623473-019184784',
+    '120015595-120503735',
+    '008256084-008632212',
+    '026875967-028257966',
+    '055997442-056373933',
+    '046585424-047065076',
+    '003688693-004169308',
+    '004169310-004687207',
+    '022530704-023104602',
+    '095639471-095939051',
+    '007884138-008256082',
+    '058661948-059199052',
+    '062454041-062762809',
+    '011288514-011779670',
+    '096762768-097043124',
+    '016583939-017039667',
+    '003210428-003688692',
+    '095349478-095639470',
+    '000000001-000392654',
+    '006433912-007102168',
+    '054090765-054577081',
+    '065626204-065954036',
+    '079099725-079390819',
+    '000392655-000782433',
+    '053193520-053615078',
+    '010449297-010857769',
+    '041835869-042680783',
+    '005735286-006433911',
+    '090516571-090961027',
+    '116683623-116985090',
+    '080049960-080386283',
+    '109690495-110101446',
+    '020344103-020867798',
+    '097591207-097924715',
+    '086276587-086999040',
+    '065954037-066272514',
+    '088871112-089386078',
+    '023737429-024322293',
+    '042680784-043059009',
+    '063095575-063421346',
+    '054577092-054955281',
+    '075507146-078763352',
+    '060952413-061275749',
+    '057103102-057549130',
+    '094469408-094769495',
+    '056373934-056750860',
+    '082650534-083026409',
+    '059740522-060239656',
+    '081019316-081384237',
+    '093272426-093576681',
+    '064695500-064976201',
+    '095073979-095349477',
+    '010857770-011288513',
+    '002267012-002784333',
+    '116351178-116683622',
+    '096230758-096506017',
+    '035227322-038371660',
+    '001171493-001659480',
+    '079725143-080049959',
+    '081384238-081776354',
+    '004687211-005132998',
+    '021351813-021914902',
+    '110407358-110717807',
+    '065284796-065626203',
+    '064097259-064404866',
+    '112797053-113144487',
+    '099731093-100076417',
+    '054955282-055283022',
+    '106721769-107106006',
+    '008632215-009030220',
+    '091468142-091896684',
+    '051893970-052314307',
+    '078763353-079099722',
+    '102524742-102907201',
+    '097323197-097591206',
+    '052314310-052753621',
+    '064404867-064695499',
+    '058115212-058661946',
+    '109247644-109690493',
+    '105768799-106060991',
+    '015186136-016203738',
+    '039991230-040872011',
+    '067826522-068330053',
+    '032072566-035227234',
+    '105440257-105768798',
+    '073389413-075507145',
+    '020867799-021351808',
+    '118401598-118970821',
+    '083659461-083967280',
+    '108928687-109247643',
+    '007102169-007531174',
+    '012506723-013714613',
+    '005132999-005735285',
+    '091896685-092282090',
+    '087634531-088283760',
+    '070462091-070858302',
+    '113500511-113869746',
+    '112046648-112470748',
+    '089940508-090516570',
+    '025213934-025808685',
+    '089386079-089940507',
+    '103596970-104032433',
+    '108550318-108928682',
+    '064976203-065284794',
+    '084564830-086276585',
+    '055283023-055624445',
+    '102907202-103245623',
+    '121433757-121494125',
+    '051389930-051893969',
+    '080722073-081019315',
+    '000782434-001171491',
+    '110717808-111065684',
+    '117314833-117810326',
+    '057549132-058115210',
+    '111065686-111524258',
+    '049804004-051069784',
+    '082373625-082650533',
+    '097924716-098545199'
+]
+
+_ID_RANGES_B3LYP_PM6_CHNOPSFCL300NOSALT = [
+    '082385463-082619051',
+    '044537690-047210217',
+    '081637077-081899764',
+    '001489131-003497697',
+    '094282441-094633135',
+    '089666777-090851529',
+    '084129311-084666953',
+    '023557355-026400024',
+    '080820740-081062997',
+    '114805359-115083957',
+    '115318118-115588377',
+    '115856938-116127466',
+    '064066291-064329598',
+    '107846646-108217877',
+    '015254338-017464680',
+    '062033474-062283735',
+    '065608026-065912477',
+    '068670104-069903771',
+    '103200364-103489392',
+    '091759591-093068494',
+    '003497710-005421344',
+    '096111307-096377200',
+    '095017943-095543418',
+    '065912478-066175625',
+    '105496490-105769258',
+    '095543420-096111306',
+    '060997781-061274164',
+    '071053866-072054490',
+    '061793241-062033473',
+    '026400238-028740903',
+    '017464681-019330941',
+    '106384337-106653466',
+    '063254582-063561647',
+    '082916667-083179125',
+    '062518369-062756205',
+    '082147719-082385462',
+    '079508931-079777604',
+    '076919116-079007440',
+    '028740905-039099126',
+    '093433370-093861326',
+    '113462022-113714752',
+    '090851531-091759534',
+    '104966673-105241281',
+    '083661022-083888989',
+    '062283736-062518368',
+    '079777605-080037549',
+    '119037398-120403811',
+    '101914810-102649218',
+    '117168681-117393062',
+    '113714754-113967723',
+    '101004757-101914808',
+    '053914278-054856694',
+    '107210104-107505000',
+    '104683387-104966672',
+    '055089804-056612727',
+    '104418139-104683386',
+    '019330942-020404787',
+    '113097270-113462021',
+    '081337093-081637076',
+    '063561648-063817384',
+    '118011920-119037396',
+    '059754261-060723416',
+    '064574256-064821615',
+    '067536631-068670097',
+    '008048197-010377301',
+    '093068495-093433369',
+    '103489393-103870006',
+    '096377201-096746429',
+    '096976295-097686756',
+    '080037550-080295100',
+    '113967724-114232383',
+    '088828385-089666775',
+    '063817385-064066289',
+    '079007441-079247207',
+    '112564993-113097222',
+    '106653467-106931628',
+    '043078955-043344624',
+    '065072764-065318999',
+    '083888990-084129310',
+    '062756206-063009220',
+    '106931629-107210103',
+    '047210220-052455351',
+    '083422896-083661021',
+    '087795103-088828383',
+    '116908065-117168680',
+    '081899767-082147718',
+    '000543829-001489130',
+    '052455352-053914277',
+    '104136369-104418137',
+    '011087460-012201415',
+    '022400313-023557346',
+    '081062998-081337092',
+    '109015675-110490737',
+    '120403812-121494105',
+    '061540770-061793240',
+    '114232396-114522874',
+    '115083958-115318117',
+    '005421349-008048184',
+    '021458376-022400312',
+    '064821616-065072763',
+    '069903775-071053860',
+    '105769261-106108464',
+    '043344625-043609250',
+    '054856695-055089803',
+    '043609251-044537689',
+    '093861327-094282440',
+    '086632918-087795099',
+    '057484683-058644996',
+    '110490738-111468390',
+    '063009221-063254581',
+    '114522875-114805358',
+    '058644998-059754256',
+    '020404800-021458375',
+    '097686757-098568552',
+    '065319000-065608025',
+    '116655777-116908064',
+    '010377302-011087458',
+    '115588378-115856935',
+    '056612728-057484680',
+    '111468391-112564992',
+    '083179126-083422895',
+    '102944660-103200363',
+    '080553560-080820739',
+    '117393063-118011919',
+    '066450956-067536627',
+    '094633136-095017942',
+    '096746430-096976294',
+    '061274165-061540769',
+    '108217878-109015674',
+    '098568555-101004752',
+    '102649220-102944659',
+    '064329599-064574255',
+    '012201416-013409171',
+    '084666954-086632913',
+    '116384820-116655776',
+    '080295101-080553559',
+    '000000001-000543823',
+    '107505001-107846645',
+    '066175626-066450955',
+    '116127467-116384819',
+    '072054492-076919115',
+    '013409173-015254337',
+    '039099130-043078954',
+    '060723417-060997780',
+    '082619052-082916666',
+    '106108466-106384335',
+    '105241282-105496489',
+    '103870007-104136368',
+    '079247208-079508930'
+]
+
+_ID_RANGES_B3LYP_PM6_CHNOPSFCL500NOSALT = [
+    '106320602-106557095',
+    '115135978-115366525',
+    '010355753-010682394',
+    '078815577-079038561',
+    '096805971-097016602',
+    '098654832-098898994',
+    '044454900-045173075',
+    '083436035-083642695',
+    '093846080-094062700',
+    '072703683-073896446',
+    '008568052-008826566',
+    '070581276-070860359',
+    '106086251-106320601',
+    '001771363-002162392',
+    '065703926-065936587',
+    '084754774-086609369',
+    '064106083-064338001',
+    '087225761-087659461',
+    '063400892-063661634',
+    '117238718-117456414',
+    '066428264-066738121',
+    '081361026-081631255',
+    '109114823-109322261',
+    '101603547-101989629',
+    '019723330-020115649',
+    '051194653-051455408',
+    '062518746-062738945',
+    '097657362-097882808',
+    '010002052-010355752',
+    '064338002-064560902',
+    '060960298-061192244',
+    '018675223-019058911',
+    '090388907-090640655',
+    '048861554-049885107',
+    '062963060-063181393',
+    '104666680-104916152',
+    '093396461-093622801',
+    '003056772-003350669',
+    '035758129-037992030',
+    '043539312-043769649',
+    '056871468-057145676',
+    '045173076-045603914',
+    '017201144-017501191',
+    '000644686-000877840',
+    '009341538-009615887',
+    '067805382-068154758',
+    '019058912-019419544',
+    '100806418-101194936',
+    '011702377-012104865',
+    '028945218-029788002',
+    '119413610-119891271',
+    '096186490-096392837',
+    '070231469-070581275',
+    '016334000-016577019',
+    '117798279-118144135',
+    '006501929-007040340',
+    '108121656-108425392',
+    '026204049-026901545',
+    '061863525-062082079',
+    '046358935-046662491',
+    '084522022-084754773',
+    '092720338-092944132',
+    '088958345-089313416',
+    '055701604-055926392',
+    '099883237-100127352',
+    '110848605-111172149',
+    '003350670-003666717',
+    '100127353-100479317',
+    '065465221-065703925',
+    '021991554-022399363',
+    '050940740-051194652',
+    '056375130-056597434',
+    '004277329-004600410',
+    '080421118-080656445',
+    '086609370-086911062',
+    '008826567-009081893',
+    '040800231-041235007',
+    '029788003-030728724',
+    '024630777-024913658',
+    '067440118-067805381',
+    '008320245-008568051',
+    '045835462-046082946',
+    '040152448-040800230',
+    '098898996-099130444',
+    '015966173-016333999',
+    '022399365-022761014',
+    '107034248-107270814',
+    '094698277-094922270',
+    '103381120-103709891',
+    '112727096-112946976',
+    '064994031-065228276',
+    '105637828-105858907',
+    '108903083-109114822',
+    '116543879-116771894',
+    '002484420-002773837',
+    '051807976-052085657',
+    '104183440-104429165',
+    '080656446-080896329',
+    '102672539-102921717',
+    '065228277-065465220',
+    '002773838-003056763',
+    '045603915-045835461',
+    '079492107-079729186',
+    '066738122-067094352',
+    '042589042-042863794',
+    '109655401-109971100',
+    '110640375-110848604',
+    '060500382-060728538',
+    '111878501-112265667',
+    '097882811-098297408',
+    '083642696-083863485',
+    '079962203-080197472',
+    '059256436-059607206',
+    '102921718-103151953',
+    '023611938-024109920',
+    '110430463-110640374',
+    '112265669-112503052',
+    '108425393-108640638',
+    '093177633-093396460',
+    '096392838-096602104',
+    '009615888-010002051',
+    '100479319-100806417',
+    '101194937-101603546',
+    '095555993-095770360',
+    '006054671-006501928',
+    '055045213-055271197',
+    '115366527-115599236',
+    '058171312-058513815',
+    '003952310-004277328',
+    '071515877-071829775',
+    '079038562-079257302',
+    '115841645-116081229',
+    '033840537-035758128',
+    '052358464-052628439',
+    '024913659-025265574',
+    '102369348-102672538',
+    '051455409-051807975',
+    '054819898-055045212',
+    '060282721-060500381',
+    '056597436-056871467',
+    '114910414-115135977',
+    '024413559-024630775',
+    '080197473-080421117',
+    '062301977-062518745',
+    '022761015-023241059',
+    '114141584-114402115',
+    '016577020-016891419',
+    '079257303-079492105',
+    '069858856-070231468',
+    '092501122-092720337',
+    '004600412-004890603',
+    '039372729-040152447',
+    '113157458-113392301',
+    '071180166-071515869',
+    '082987917-083216205',
+    '097441255-097657361',
+    '011014318-011359166',
+    '115599237-115841644',
+    '037992031-039372728',
+    '058513817-058883667',
+    '098297409-098654828',
+    '082294984-082506304',
+    '113880297-114141583',
+    '009081894-009341537',
+    '052085658-052358463',
+    '113634452-113880296',
+    '054126698-054489419',
+    '118485655-118809366',
+    '118809367-119110211',
+    '095341105-095555992',
+    '089665631-090023507',
+    '068154759-068475889',
+    '066177383-066428262',
+    '000877841-001149347',
+    '021161496-021566908',
+    '023241060-023611937',
+    '026901546-027848945',
+    '083216206-083436034',
+    '107270815-107509281',
+    '069166907-069506822',
+    '015053436-015966166',
+    '070860361-071180165',
+    '046662492-047005405',
+    '020867478-021161495',
+    '043083121-043310916',
+    '111505543-111878499',
+    '092271367-092501121',
+    '082725985-082987911',
+    '113392302-113634451',
+    '081119216-081361025',
+    '057145677-057466746',
+    '007351088-007616418',
+    '107509282-107811252',
+    '082081968-082294983',
+    '047005406-048861549',
+    '103709892-103955281',
+    '091016711-091372505',
+    '043310917-043539311',
+    '103955282-104183439',
+    '049885108-050940739',
+    '112503053-112727095',
+    '103151954-103381119',
+    '031982313-033840533',
+    '061419627-061641997',
+    '106557096-106788453',
+    '095770361-095978905',
+    '080896330-081119215',
+    '083863486-084084466',
+    '091700196-091968384',
+    '053496732-053764552',
+    '108640639-108903082',
+    '096602105-096805970',
+    '053177031-053496729',
+    '000000001-000315293',
+    '081631256-081865905',
+    '094922271-095133068',
+    '003666719-003952308',
+    '094062701-094274836',
+    '104429166-104666678',
+    '121272958-121494125',
+    '117456415-117798278',
+    '021566909-021991553',
+    '008086318-008320244',
+    '091968385-092271366',
+    '061641998-061863524',
+    '099585525-099883236',
+    '017501192-018004912',
+    '019419545-019723329',
+    '044072611-044454898',
+    '114402116-114640166',
+    '064779496-064994030',
+    '059969143-060282720',
+    '073896447-075430756',
+    '079729187-079962202',
+    '076926544-078815576',
+    '018004913-018285883',
+    '109322262-109655399',
+    '002162394-002484418',
+    '055485870-055701603',
+    '104916153-105160166',
+    '095978906-096186489',
+    '053764554-054126697',
+    '082506305-082725984',
+    '001433696-001771360',
+    '105160167-105406732',
+    '101989630-102369345',
+    '067094355-067440112',
+    '013883794-015053435',
+    '090023508-090388905',
+    '120281507-120651361',
+    '052628441-052890992',
+    '081865906-082081967',
+    '087659465-088112798',
+    '107811254-108121655',
+    '121026027-121272957',
+    '010682395-011014317',
+    '116081230-116303275',
+    '042093132-042589041',
+    '055926393-056149274',
+    '094486835-094698276',
+    '110221965-110430462',
+    '052890994-053177030',
+    '007040343-007351087',
+    '024109921-024413558',
+    '116303276-116543878',
+    '105406733-105637827',
+    '007847771-008086316',
+    '025265575-025651617',
+    '111172151-111505542',
+    '105858908-106086250',
+    '084084467-084308808',
+    '063885889-064106082',
+    '072047958-072703682',
+    '025651618-026204048',
+    '062738946-062963059',
+    '054489421-054819897',
+    '030728727-031982309',
+    '063181394-063400891',
+    '043769650-044072610',
+    '057831746-058171311',
+    '075430757-076926543',
+    '069506825-069858855',
+    '097016603-097227558',
+    '018285884-018675221',
+    '089313417-089665629',
+    '119110212-119413608',
+    '086911063-087225760',
+    '061192245-061419626',
+    '041235009-042093109',
+    '090640656-091016706',
+    '094274837-094486834',
+    '112946977-113157457',
+    '007616420-007847770',
+    '099353755-099585524',
+    '119891273-120281506',
+    '011359167-011702376',
+    '088553629-088958340',
+    '068475890-068820202',
+    '057466747-057831745',
+    '092944133-093177632',
+    '060728539-060960297',
+    '071829776-072047957',
+    '012961164-013883793',
+    '020115650-020485959',
+    '058883669-059256435',
+    '055271198-055485869',
+    '012104866-012961163',
+    '005568919-006054670',
+    '000315294-000644685',
+    '088112799-088553627',
+    '099130445-099353754',
+    '016891420-017201143',
+    '084308809-084522021',
+    '005194949-005568909',
+    '001149349-001433695',
+    '068820203-069166906',
+    '091372506-091700194',
+    '027848946-028449892',
+    '059607207-059969142',
+    '062082080-062301976',
+    '117002192-117238717',
+    '065936588-066177381',
+    '042863797-043083120',
+    '109971101-110221964',
+    '056149275-056375129',
+    '116771895-117002191',
+    '106788454-107034246',
+    '064560903-064779495',
+    '020485965-020867477',
+    '097227559-097441252',
+    '046082947-046358934',
+    '028449896-028945217',
+    '093622802-093846079',
+    '114640168-114910413',
+    '063661635-063885888',
+    '004890604-005194948',
+    '095133069-095341104',
+    '118144137-118485654',
+    '120651363-121026026'
+]
+
+_ID_RANGES_B3LYP_PM6_CHNOPSFCLNAKMGCA500 = [
+    '000858563-001127277',
+    '008766471-009023947',
+    '006913469-007280730',
+    '043231327-043458121',
+    '051915362-052191075',
+    '047101469-049713834',
+    '043967598-044296697',
+    '109090170-109297176',
+    '097870020-098238823',
+    '060543826-060779724',
+    '101947011-102329717',
+    '104158157-104404768',
+    '093832640-094050017',
+    '118065784-118399416',
+    '090469583-090714364',
+    '018435759-018798360',
+    '002750888-003004168',
+    '006447340-006913468',
+    '031443943-033102033',
+    '056209548-056434705',
+    '082514992-082735048',
+    '119271887-119493609',
+    '011928546-012633971',
+    '063467307-063708753',
+    '079743705-079974155',
+    '104404769-104636075',
+    '110401508-110611812',
+    '045715561-045940229',
+    '061236110-061461897',
+    '091700390-091966386',
+    '105612898-105833884',
+    '109614744-109945407',
+    '039975108-040607274',
+    '091393654-091700388',
+    '095120708-095328581',
+    '098238824-098638433',
+    '023545687-023996569',
+    '000000001-000298223',
+    '018131161-018435758',
+    '103598067-103930054',
+    '110190398-110401507',
+    '112214081-112470992',
+    '101169290-101572732',
+    '107775979-108095759',
+    '066476638-066792162',
+    '045357623-045715560',
+    '111118503-111470416',
+    '116729001-116963620',
+    '033102034-035285652',
+    '113596433-113844800',
+    '080687797-080907642',
+    '025953040-026657400',
+    '061685173-061905269',
+    '120621697-120852767',
+    '025520310-025953038',
+    '115560695-115793408',
+    '072841924-073923983',
+    '007563494-007797980',
+    '052732428-053039586',
+    '045940252-046225539',
+    '105134113-105378591',
+    '060047877-060325850',
+    '059681228-060047876',
+    '094050018-094262260',
+    '022718817-023144726',
+    '093610266-093832639',
+    '067124107-067449218',
+    '041767798-042432543',
+    '046225540-046496602',
+    '051067845-051276686',
+    '065270161-065522981',
+    '092707152-092930834',
+    '009925192-010264132',
+    '105833886-106058014',
+    '058588405-058960656',
+    '009543538-009925191',
+    '117196011-117410861',
+    '088722857-089078823',
+    '064821472-065050471',
+    '104892236-105134112',
+    '030375495-031443940',
+    '078826650-079051187',
+    '061461898-061685172',
+    '114107968-114358771',
+    '069707216-070030624',
+    '013494628-014626827',
+    '064149910-064382645',
+    '055105777-055329428',
+    '009023949-009282357',
+    '118740678-119034741',
+    '058960660-059332184',
+    '020182243-020539032',
+    '005463609-005957981',
+    '014626829-015555902',
+    '098638434-098883662',
+    '029406694-030375494',
+    '082303867-082514991',
+    '009282358-009543537',
+    '071584857-071861576',
+    '022369275-022718816',
+    '106294038-106528438',
+    '026657408-027519630',
+    '008271715-008510844',
+    '116035959-116262367',
+    '108875090-109090169',
+    '117410862-117715654',
+    '003609073-003896627',
+    '081643739-081877353',
+    '103127339-103357682',
+    '097003652-097214852',
+    '039148386-039975107',
+    '056922219-057214545',
+    '092256407-092487890',
+    '037219244-039148383',
+    '097214853-097428416',
+    '086901806-087187340',
+    '082092007-082303866',
+    '095966292-096173691',
+    '109945408-110190397',
+    '081372533-081643738',
+    '081877354-082092006',
+    '002135498-002459353',
+    '062561664-062780618',
+    '090714365-091062980',
+    '121088365-121350293',
+    '119717131-119940490',
+    '102648505-102897872',
+    '063708754-063928701',
+    '011257492-011594734',
+    '103930055-104158155',
+    '092487891-092707151',
+    '076953047-078826649',
+    '040607279-041088427',
+    '117715655-118065783',
+    '073923984-075452115',
+    '069061811-069382794',
+    '096793559-097003651',
+    '046496605-046853486',
+    '100108373-100453638',
+    '020894254-021200486',
+    '070678846-070949551',
+    '052469408-052732427',
+    '021200489-021576697',
+    '091966387-092256406',
+    '080907643-081131075',
+    '082735049-082997273',
+    '106759014-107006886',
+    '069382795-069707214',
+    '049713835-050781944',
+    '081131076-081372532',
+    '017598382-018131160',
+    '084761484-086612140',
+    '028770555-029406691',
+    '084529439-084761483',
+    '057906408-058242734',
+    '116262368-116502752',
+    '044921804-045357622',
+    '097644346-097870019',
+    '004219206-004542690',
+    '080210897-080432986',
+    '062345259-062561663',
+    '107006887-107245301',
+    '086612146-086901804',
+    '120852768-121088364',
+    '119493610-119717130',
+    '003896628-004219205',
+    '042432545-042778230',
+    '053272798-053566230',
+    '097428417-097644345',
+    '008028391-008271714',
+    '094685731-094909221',
+    '043458122-043687291',
+    '099111472-099339947',
+    '082997274-083225650',
+    '103357683-103598066',
+    '102329721-102648504',
+    '056695884-056922218',
+    '042778231-043006092',
+    '083225651-083444545',
+    '010591399-010916593',
+    '110611813-110817324',
+    '091062983-091393652',
+    '096380371-096589163',
+    '079503818-079743704',
+    '079974156-080210896',
+    '112915012-113125714',
+    '011594735-011928545',
+    '002459354-002750887',
+    '094909222-095120707',
+    '000298224-000618477',
+    '024810909-025146188',
+    '093162838-093383628',
+    '055986804-056209547',
+    '083444546-083651135',
+    '121350295-121494125',
+    '015555903-016226454',
+    '114358772-114602668',
+    '067779308-068107950',
+    '016466303-016750753',
+    '059332185-059681216',
+    '106058015-106294037',
+    '088354178-088722855',
+    '060779725-061005376',
+    '010916594-011257491',
+    '104636076-104892234',
+    '058242737-058588403',
+    '079268577-079503817',
+    '035285656-037219240',
+    '087570116-087967059',
+    '084092656-084317515',
+    '023996570-024349963',
+    '065522982-065748172',
+    '067449219-067779306',
+    '102897873-103127338',
+    '062780619-063005032',
+    '023144727-023545686',
+    '075452116-076953046',
+    '044296703-044921803',
+    '003004169-003292922',
+    '054880555-055105776',
+    '061005377-061236109',
+    '017375386-017598381',
+    '057548651-057906406',
+    '099562280-099869411',
+    '094262261-094472394',
+    '119940492-120177048',
+    '007797981-008028389',
+    '055329429-055543937',
+    '008510845-008766470',
+    '105378592-105612897',
+    '115793409-116035958',
+    '111470417-111823937',
+    '028320848-028770553',
+    '071266170-071584856',
+    '018798361-019164754',
+    '068419396-068741466',
+    '003292923-003609072',
+    '024349964-024568623',
+    '079051188-079268576',
+    '113125715-113357213',
+    '115329503-115560694',
+    '065748173-065978765',
+    '087187341-087570115',
+    '083872784-084092655',
+    '070030625-070372990',
+    '053881443-054240679',
+    '090115964-090469582',
+    '107482228-107775978',
+    '051276687-051606947',
+    '012633972-013494620',
+    '064602910-064821471',
+    '119034742-119271886',
+    '108095761-108386993',
+    '089078824-089434140',
+    '089434141-089770210',
+    '099339948-099562279',
+    '114602669-114850966',
+    '061905270-062126390',
+    '043006093-043231326',
+    '025146189-025520308',
+    '001406787-001738122',
+    '046853491-047101465',
+    '057214549-057548649',
+    '089770211-090115963',
+    '007280731-007563493',
+    '095328582-095543490',
+    '001738123-002135497',
+    '080432987-080687796',
+    '054240683-054596966',
+    '054596967-054880553',
+    '106528440-106759013',
+    '066220658-066476637',
+    '053566231-053881442',
+    '004542691-004843500',
+    '096173692-096380370',
+    '021983600-022369270',
+    '027519631-028320847',
+    '024568624-024810908',
+    '056434706-056695883',
+    '108615516-108875089',
+    '112470993-112692811',
+    '005135518-005463608',
+    '000618478-000858562',
+    '072079001-072841923',
+    '084317516-084529438',
+    '053039587-053272797',
+    '001127278-001406786',
+    '094472395-094685730',
+    '019164755-019501105',
+    '060325851-060543825',
+    '101572734-101947010',
+    '066792163-067124104',
+    '107245302-107482227',
+    '120401133-120621696',
+    '114850967-115100358',
+    '109297177-109614742',
+    '051606949-051915361',
+    '055543938-055761163',
+    '052191076-052469407',
+    '118399418-118740677',
+    '083651136-083872783',
+    '095543491-095757752',
+    '065978766-066220657',
+    '070372992-070678837',
+    '021576698-021983599',
+    '062126391-062345258',
+    '064382646-064602909',
+    '098883663-099111471',
+    '113844801-114107967',
+    '019819596-020182242',
+    '108386994-108615515',
+    '004843501-005135514',
+    '043687292-043967597',
+    '095757753-095966291',
+    '017033260-017375385',
+    '068741468-069061806',
+    '005957982-006447338',
+    '110817325-111118502',
+    '100453641-100785895',
+    '116963621-117196010',
+    '071861577-072079000',
+    '115100359-115329501',
+    '093383629-093610265',
+    '063005033-063225851',
+    '070949552-071266169',
+    '099869413-100108372',
+    '019501106-019819591',
+    '065050472-065270160',
+    '010264133-010591398',
+    '111823939-112214079',
+    '050781945-051067844',
+    '068107951-068419395',
+    '092930835-093162837',
+    '020539033-020894253',
+    '087967060-088354176',
+    '120177049-120401132',
+    '016750754-017033259',
+    '041088428-041767797',
+    '112692812-112915011',
+    '063928702-064149909',
+    '016226455-016466302',
+    '063225852-063467303',
+    '055761164-055986803',
+    '096589164-096793558',
+    '116502753-116729000',
+    '113357214-113596431',
+    '100785896-101169282'
+]
+
+
+class PubChemQCB3LYPConfig(datasets.BuilderConfig):
+    """
+    Configuration class for the PubChemQCB3LYP dataset.
+    Args:
+        features (dict): A dictionary specifying the features of the dataset.
+        data_url (str): The URL to download the dataset.
+        url (str): The URL to the dataset homepage.
+        citation (str): The citation for the dataset.
+        **kwargs: Additional keyword arguments.
+    Attributes:
+        version (datasets.Version): The version of the dataset.
+    """
+
+    def __init__(self, features, url, citation, id_range, **kwargs):
+        super(PubChemQCB3LYPConfig, self).__init__(
+            version=datasets.Version("0.0.0"), **kwargs
+        )
+        self.features = features
+        self.url = url
+        self.citation = citation
+        self.id_range = id_range
+
+
+class PubChemQCB3LYP(datasets.GeneratorBasedBuilder):
+
+    BUILDER_CONFIG_CLASS = PubChemQCB3LYPConfig
+
+    DEFAULT_CONFIG_NAME = "b3lyp_pm6"
+
+    VERSION = datasets.Version("0.0.0")
+
+    url = "https://huggingface.co/datasets/molssiai-hub/pubchemqc-b3lyp"
+
+    BUILDER_CONFIGS = [
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6,
+        ),
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6_chon300nosalt",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6_CHON300NOSALT,
+        ),
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6_chon500nosalt",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6_CHON500NOSALT,
+        ),
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6_chnopsfcl300nosalt",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6_CHNOPSFCL300NOSALT,
+        ),
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6_chnopsfcl500nosalt",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6_CHNOPSFCL500NOSALT,
+        ),
+        PubChemQCB3LYPConfig(
+            name="b3lyp_pm6_chnopsfclnakmgca500",
+            description=_DESCRIPTION,
+            features=_FEATURE_KEYS,
+            url=url,
+            citation=_CITATION,
+            id_range=_ID_RANGES_B3LYP_PM6_CHNOPSFCLNAKMGCA500,
+        )
+    ]
+
+    def _info(self):
+        if self.config.name in _CONFIG_NAMES:
+            features = _FEATURE_TYPES
+        else:
+            raise NotImplementedError("Unknown configuration in _info")
+
+        return datasets.DatasetInfo(
+            description=_DESCRIPTION,
+            features=features,
+            homepage=_HOMEPAGE,
+            supervised_keys=None,
+            license=_LICENSE,
+            citation=_CITATION,
+        )
+
+    def _split_generators(self, dl_manager):
+        if self.config.name in _CONFIG_NAMES:
+            file_list = []
+            for range in self.config.id_range:
+                file_list.append(_BASE_DATA_URL_FORMAT_STR.format(
+                    name=self.config.name, range=range))
+        else:
+            raise NotImplementedError(
+                "Unknown configuration in _split_generators")
+
+        return [
+            datasets.SplitGenerator(
+                name=datasets.Split.TRAIN,
+                gen_kwargs={
+                    "filepaths": dl_manager.download(sorted(file_list)),
+                },
+            )
+        ]
+
+    def _generate_examples(self, filepaths):
+        if self.config.name in _CONFIG_NAMES:
+            idx = 0
+            for filepath in filepaths:
+                with open(filepath, "rb") as f:
+                    items = ijson.items(f, "item", use_float=True)
+                    for data in items:
+                        yield idx, data
+                        idx += 1
+        else:
+            raise NotImplementedError(
+                "Unknown configuration in _generate_examples")