srDFT_G2/Data_DFT/VDZ/data_HF_HF_vdz_pbe
2019-03-24 11:44:16 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0373495477 -0.0373495477
BeH -0.0410398794 -0.0410398794
C -0.0555290731 -0.0154408225
C2H2 -0.1447925245 -0.0669924106
C2H4 -0.1510349742 -0.0734724883
C2H6 -0.1585919238 -0.0813497200
CH -0.0646399153 -0.0253304918
CH2_1A1 -0.0722619060 -0.0333881136
CH2_3B1 -0.0670491377 -0.0277478656
CH3 -0.0759321275 -0.0371462750
CH3Cl -0.4726096803 -0.1020216680
CH4 -0.0824324070 -0.0439200386
CN -0.1499744384 -0.0702551584
CO -0.1727132077 -0.0920536901
CO2 -0.2831798269 -0.1617007405
CS -0.4331179893 -0.0705382416
Cl -0.3885209080 -0.0560078690
Cl2 -0.7877610960 -0.1232277759
ClF -0.5214645516 -0.1477711013
ClO -0.4962237979 -0.1223708199
F -0.1223201578 -0.0803409126
F2 -0.2529680136 -0.1694614161
H 0.0000000000 0.0000000000
H2CO -0.1819762603 -0.1019335783
H2O -0.1152974795 -0.0740654004
H2O2 -0.2203586491 -0.1376534302
H2S -0.3719357269 -0.0494508917
H3COH -0.1908266655 -0.1111056920
H3CSH -0.4493149640 -0.0880662669
HCN -0.1578508105 -0.0783300292
HCO -0.1756429568 -0.0953669281
HCl -0.3959011132 -0.0641119269
HF -0.1336470934 -0.0921344789
HOCl -0.5040208114 -0.1306578285
Li -0.0330698783 -0.0330698783
Li2 -0.0673834795 -0.0673834795
LiF -0.1679883749 -0.1266249177
LiH -0.0373492696 -0.0373492696
N -0.0668413608 -0.0241885639
N2 -0.1710921935 -0.0898537334
N2H4 -0.1884955750 -0.1080002646
NH -0.0792222505 -0.0378409105
NH2 -0.0895302886 -0.0489495678
NH3 -0.0979281464 -0.0577734460
NO -0.1874468696 -0.1053782271
Na -0.2785333652 -0.2497469381
Na2 -0.5576190538 -0.4999158132
NaCl -0.6776462782 -0.3171044083
O -0.0939427872 -0.0513523073
O2 -0.2036541788 -0.1205147083
OH -0.1056851725 -0.0640153074
P -0.3312195546 -0.0157751788
P2 -0.6884171011 -0.0596039962
PH2 -0.3449220669 -0.0309979028
PH3 -0.3500038198 -0.0367002120
S -0.3584611023 -0.0345136614
S2 -0.7317520168 -0.0851212092
SO -0.4686711709 -0.1042508438
SO2 -0.5837590699 -0.1796219642
Si -0.3163287958 -0.0097428048
Si2 -0.6401656905 -0.0283676496
Si2H6 -0.6648773277 -0.0549189984
SiH2_1A1 -0.3266167424 -0.0209847223
SiH2_3B1 -0.3228937257 -0.0171203908
SiH3 -0.3287847903 -0.0234316814
SiH4 -0.3335155549 -0.0287299805
SiO -0.4312516982 -0.0837049300