srDFT_G2/Data/data_last/data_HF_pbe_VDZ
2019-03-21 17:42:05 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0375632495 -0.0375632495
BeH -0.0409372607 -0.0409372607
C -0.0550940193 -0.0150525177
C2H2 -0.1449493476 -0.0679233730
C2H4 -0.1509619815 -0.0740975706
C2H6 -0.1581952248 -0.0816276927
CH -0.0641520415 -0.0250250897
CH2_1A1 -0.0717502421 -0.0331519397
CH2_3B1 -0.0666775865 -0.0275169971
CH3 -0.0755613998 -0.0370344726
CH3Cl -0.4721816776 -0.1040548962
CH4 -0.0822447654 -0.0440564430
CN -0.1501391872 -0.0713643145
CO -0.1724594090 -0.0934168488
CO2 -0.2825988080 -0.1641789784
CS -0.4330187461 -0.0723947023
Cl -0.3883377797 -0.0577822419
Cl2 -0.7877024530 -0.1270718071
ClF -0.5210848927 -0.1511638856
ClO -0.4959915064 -0.1255722952
F -0.1217200491 -0.0814951458
F2 -0.2525192411 -0.1729914085
H 0.0000000000 0.0000000000
H2CO -0.1813994688 -0.1030196397
H2O -0.1148163047 -0.0749031965
H2O2 -0.2196805311 -0.1395758051
H2S -0.3718895269 -0.0509064485
H3COH -0.1901606174 -0.1120814728
H3CSH -0.4489832873 -0.0895885492
HCN -0.1580420791 -0.0796322082
HCO -0.1751029493 -0.0964389942
HCl -0.3958076703 -0.0661360284
HF -0.1330750988 -0.0935688095
HOCl -0.5036160222 -0.1334681484
Li -0.0330685369 -0.0330685369
Li2 -0.0673549393 -0.0673549393
LiF -0.1668460559 -0.1275610052
LiH -0.0372704194 -0.0372704194
N -0.0664494541 -0.0238651103
N2 -0.1716316632 -0.0918534248
N2H4 -0.1879732798 -0.1089345953
NH -0.0785872088 -0.0375697802
NH2 -0.0890366785 -0.0490271768
NH3 -0.0976264663 -0.0582017539
NO -0.1874899416 -0.1074096505
Na -0.2783939699 -0.2518015035
Na2 -0.5572964129 -0.5040072208
NaCl -0.6772307083 -0.3211516782
O -0.0933194322 -0.0516002903
O2 -0.2035534551 -0.1227501334
OH -0.1050780426 -0.0645315244
P -0.3314134595 -0.0168413789
P2 -0.6887353239 -0.0615708729
PH2 -0.3448059749 -0.0318875800
PH3 -0.3500194184 -0.0377397977
S -0.3583765076 -0.0357637876
S2 -0.7321308373 -0.0885545102
SO -0.4686142561 -0.1068978189
SO2 -0.5836866978 -0.1835566231
Si -0.3162038000 -0.0100578722
Si2 -0.6409667588 -0.0299618570
Si2H6 -0.6643562936 -0.0560622651
SiH2_1A1 -0.3265365874 -0.0213686209
SiH2_3B1 -0.3230740811 -0.0178618544
SiH3 -0.3288291740 -0.0241807415
SiH4 -0.3334779740 -0.0294629641
SiO -0.4303008948 -0.0845145603