qm_property_calculation / qm_atom_features.csv
t7morgen
colors etc
80c8aa3
raw
history blame
401 Bytes
,atom type,Charge,Polarizability
0,7,-0.2927107,7.9022415
1,6,0.1330993,8.2041169
2,6,0.162086,8.1111222
3,6,0.0412075,8.3483554
4,6,0.144987,8.0719558
5,7,-0.3111943,7.9682014
6,7,-0.2861547,7.8825044
7,6,0.0893093,8.1131044
8,7,-0.0936049,7.1331855
9,7,-0.2467183,7.6358162
10,1,0.0567793,2.3388726
11,1,0.0466292,2.4035132
12,1,0.1834568,1.7122248
13,1,0.1898361,1.6868968
14,1,0.1829925,1.7143291