srDFT_G2/Data/data_last/data_HF_pbe_VTZ
2019-03-25 22:30:19 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0309013145 -0.0309013145
BeH -0.0316145298 -0.0316145298
C -0.0388318069 -0.0046816952
C2H2 -0.0841433373 -0.0224138528
C2H4 -0.0853005505 -0.0241486902
C2H6 -0.0868997115 -0.0266610254
CH -0.0402553268 -0.0076047800
CH2_1A1 -0.0416215816 -0.0100199443
CH2_3B1 -0.0400487383 -0.0086049088
CH3 -0.0420020051 -0.0114272905
CH3Cl -0.3698850729 -0.0419830016
CH4 -0.0435011721 -0.0135465301
CN -0.0914796470 -0.0243940902
CO -0.1038539029 -0.0347850972
CO2 -0.1669683487 -0.0631245956
CS -0.3514493393 -0.0282683974
Cl -0.3237107885 -0.0251061700
Cl2 -0.6522350554 -0.0564141738
ClF -0.3994321930 -0.0630130291
ClO -0.3867460827 -0.0519556694
F -0.0713938032 -0.0326146670
F2 -0.1460663779 -0.0690829288
H -0.0000000000 -0.0000000000
H2CO -0.1044833782 -0.0374104866
H2O -0.0636792211 -0.0274880953
H2O2 -0.1255397322 -0.0527287816
H2S -0.3095110467 -0.0199529075
H3COH -0.1066215516 -0.0402851003
H3CSH -0.3541904541 -0.0344648662
HCN -0.0928207149 -0.0274605257
HCO -0.1034237474 -0.0353770549
HCl -0.3257738564 -0.0281293426
HF -0.0752834856 -0.0371338967
HOCl -0.3894116470 -0.0551957717
Li -0.0225237049 -0.0225237049
Li2 -0.0448198458 -0.0448198458
LiF -0.0985037289 -0.0602608535
LiH -0.0235029139 -0.0235029139
N -0.0445627146 -0.0084792507
N2 -0.1011462516 -0.0324265470
N2H4 -0.1053731046 -0.0379460253
NH -0.0478115931 -0.0127343655
NH2 -0.0506238211 -0.0163957119
NH3 -0.0527749537 -0.0194016267
NO -0.1109873352 -0.0397556097
Na -0.2536086727 -0.2248984566
Na2 -0.5055206591 -0.4478379861
NaCl -0.5811598636 -0.2549616839
O -0.0573115436 -0.0196897146
O2 -0.1205776161 -0.0469040922
OH -0.0608209062 -0.0240076645
P -0.2877659514 -0.0060454212
P2 -0.5850301932 -0.0243624012
PH2 -0.2909868780 -0.0114079368
PH3 -0.2918527102 -0.0133973054
S -0.3061745192 -0.0145222859
S2 -0.6188515627 -0.0379786866
SO -0.3701804163 -0.0428536136
SO2 -0.4367558167 -0.0745065179
Si -0.2716784652 -0.0032063675
Si2 -0.5457046182 -0.0106276252
Si2H6 -0.5493713365 -0.0203449579
SiH2_1A1 -0.2736718366 -0.0068350197
SiH2_3B1 -0.2728468508 -0.0059770954
SiH3 -0.2738183016 -0.0079983090
SiH4 -0.2742005187 -0.0096508705
SiO -0.3369993833 -0.0323472862