srDFT_G2/Big_data/Mixed_core/avtz/data_PBE_avtz
2019-04-04 09:13:41 +02:00

69 lines
2.1 KiB
Plaintext

Be -0.0320573718 -0.0320573718
BeH -0.0281723764 -0.0281723764
C -0.0405422502 -0.0061625122
C2H2 -0.0833329076 -0.0241393131
C2H4 -0.0840266418 -0.0258044415
C2H6 -0.0846286841 -0.0275599045
CH -0.0407948294 -0.0091488521
CH2_1A1 -0.0417144760 -0.0115672185
CH2_3B1 -0.0396624910 -0.0096303970
CH3 -0.0419205975 -0.0126292737
CH3Cl -0.3784983303 -0.0413142058
CH4 -0.0432114249 -0.0146168496
CN -0.0914951276 -0.0268502278
CO -0.1038865766 -0.0368927446
CO2 -0.1649297888 -0.0643030912
CS -0.3636006389 -0.0297187993
Cl -0.3361089838 -0.0256699803
Cl2 -0.6743564270 -0.0551672380
ClF -0.4105445334 -0.0628058601
ClO -0.3981552294 -0.0521572752
F -0.0730811873 -0.0335664247
F2 -0.1481115147 -0.0706259598
H 0.0000000000 0.0000000000
H2CO -0.1044662636 -0.0393050133
H2O -0.0644337298 -0.0286515089
H2O2 -0.1259344895 -0.0542300406
H2S -0.3204084169 -0.0202377979
H3COH -0.1056230350 -0.0414262648
H3CSH -0.3621295394 -0.0336020593
HCN -0.0921361372 -0.0294350418
HCO -0.1033771817 -0.0373460574
HCl -0.3367585008 -0.0279301873
HF -0.0758765865 -0.0373640010
HOCl -0.3989539128 -0.0537499528
Li -0.0238156628 -0.0238156628
Li2 -0.0472223492 -0.0472223492
LiF -0.0997978050 -0.0607845836
LiH -0.0242847945 -0.0242847945
Mg -0.2776608650 -0.2475410542
N -0.0461246266 -0.0097621530
N2 -0.1012630961 -0.0346545035
N2H4 -0.1038948362 -0.0392185778
NH -0.0487174549 -0.0141828023
NH2 -0.0510251858 -0.0177431368
NH3 -0.0528564359 -0.0205258276
NO -0.1115830761 -0.0418752720
Na -0.2689528058 -0.2392072486
Na2 -0.5357733952 -0.4759111460
NaCl -0.6066347287 -0.2672583318
O -0.0592346917 -0.0212483373
O2 -0.1212165242 -0.0487190766
OH -0.0621246049 -0.0254246615
P -0.3003840173 -0.0070828756
P2 -0.6081227260 -0.0257378220
PH2 -0.3020683078 -0.0120870715
PH3 -0.3017989530 -0.0138435452
S -0.3190459401 -0.0156932035
S2 -0.6412296085 -0.0380235351
SO -0.3812121410 -0.0433730822
SO2 -0.4455058727 -0.0735368322
Si -0.2845219742 -0.0043048384
Si2 -0.5704984287 -0.0130099308
Si2H6 -0.5671370041 -0.0197413340
SiH2_1A1 -0.2805600759 -0.0064135766
SiH2_3B1 -0.2796766519 -0.0053801218
SiH3 -0.2842803458 -0.0082871468
SiH4 -0.2837394366 -0.0100841009
SiO -0.3486613988 -0.0338089579