srDFT_G2/Data/data_very_last/data_HF_pbe_VTZ
2019-03-21 22:26:53 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0325670488 -0.0325670488
BeH -0.0331262568 -0.0331262568
C -0.0409978616 -0.0062574496
C2H2 -0.0887381229 -0.0264584955
C2H4 -0.0897441080 -0.0280165951
C2H6 -0.0909767089 -0.0301758827
CH -0.0428296821 -0.0097021713
CH2_1A1 -0.0444554790 -0.0124629373
CH2_3B1 -0.0421361201 -0.0102990284
CH3 -0.0444403928 -0.0135630105
CH3Cl -0.3862077470 -0.0471600758
CH4 -0.0461500441 -0.0159505177
CN -0.0968761850 -0.0292247272
CO -0.1096412151 -0.0401155065
CO2 -0.1747325071 -0.0703950151
CS -0.3686074547 -0.0337496149
Cl -0.3387979986 -0.0293352926
Cl2 -0.6818403371 -0.0643161304
ClF -0.4181303200 -0.0709394564
ClO -0.4046589786 -0.0589413470
F -0.0750066965 -0.0362583736
F2 -0.1537543445 -0.0769768442
H 0.0000000000 0.0000000000
H2CO -0.1101159845 -0.0427002883
H2O -0.0673938582 -0.0312003416
H2O2 -0.1320961005 -0.0591805911
H2S -0.3243586740 -0.0235527322
H3COH -0.1119136343 -0.0452523189
H3CSH -0.3697345595 -0.0383670426
HCN -0.0980958529 -0.0322365046
HCO -0.1088702527 -0.0404213969
HCl -0.3409367869 -0.0325093662
HF -0.0788463498 -0.0408107413
HOCl -0.4068776212 -0.0616942918
Li -0.0237695416 -0.0237695416
Li2 -0.0475126856 -0.0475126856
LiF -0.1035907213 -0.0655155922
LiH -0.0250082992 -0.0250082992
N -0.0467327276 -0.0101774449
N2 -0.1070471897 -0.0378963037
N2H4 -0.1106482528 -0.0428277683
NH -0.0504440068 -0.0150289219
NH2 -0.0536034959 -0.0191423227
NH3 -0.0559669686 -0.0224471915
NO -0.1171072564 -0.0455649826
Na -0.2684565019 -0.2412134483
Na2 -0.5353312513 -0.4806048390
NaCl -0.6108882785 -0.2754377903
O -0.0603057624 -0.0224607672
O2 -0.1266749978 -0.0527843978
OH -0.0642507452 -0.0273471712
P -0.3016699783 -0.0080863128
P2 -0.6137591195 -0.0296450503
PH2 -0.3051899301 -0.0138991695
PH3 -0.3061795183 -0.0160679008
S -0.3207905084 -0.0177586565
S2 -0.6476901375 -0.0442748511
SO -0.3875637479 -0.0488936799
SO2 -0.4559093366 -0.0821912865
Si -0.2854641829 -0.0047182541
Si2 -0.5732567296 -0.0137771402
Si2H6 -0.5759785421 -0.0228501454
SiH2_1A1 -0.2878614911 -0.0088401772
SiH2_3B1 -0.2862943457 -0.0072392376
SiH3 -0.2875187244 -0.0095946017
SiH4 -0.2881122220 -0.0115421131
SiO -0.3541874787 -0.0372919746