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

68 lines
2.2 KiB
Plaintext

Be -0.0373495477 -0.0373495477
BeH -0.0410398794 -0.0410398794
C -0.0555290731 -0.0155156903
C2H2 -0.1447925245 -0.0677826033
C2H4 -0.1510349742 -0.0742058006
C2H6 -0.1585919238 -0.0820718372
CH -0.0646399153 -0.0255396465
CH2_1A1 -0.0722619060 -0.0336938147
CH2_3B1 -0.0670491377 -0.0279529118
CH3 -0.0759321275 -0.0374476836
CH3Cl -0.4726096803 -0.1045449663
CH4 -0.0824324070 -0.0442728157
CN -0.1499744384 -0.0711955985
CO -0.1727132077 -0.0936138688
CO2 -0.2831798269 -0.1645836711
CS -0.4331179893 -0.0726813792
Cl -0.3885209080 -0.0579897673
Cl2 -0.7877610960 -0.1272186024
ClF -0.5214645516 -0.1515069338
ClO -0.4962237979 -0.1255248776
F -0.1223201578 -0.0821139023
F2 -0.2529680136 -0.1731392547
H 0.0000000000 0.0000000000
H2CO -0.1819762603 -0.1035246671
H2O -0.1152974795 -0.0753241480
H2O2 -0.2203586491 -0.1400719432
H2S -0.3719357269 -0.0510729605
H3COH -0.1908266655 -0.1127223940
H3CSH -0.4493149640 -0.0900347318
HCN -0.1578508105 -0.0793867214
HCO -0.1756429568 -0.0969187734
HCl -0.3959011132 -0.0662878828
HF -0.1336470934 -0.0940974621
HOCl -0.5040208114 -0.1338361108
Li -0.0330698783 -0.0330698783
Li2 -0.0673834795 -0.0673834795
LiF -0.1679883749 -0.1285958481
LiH -0.0373492696 -0.0373492696
N -0.0668413608 -0.0242585319
N2 -0.1710921935 -0.0911835473
N2H4 -0.1884955750 -0.1094093552
NH -0.0792222505 -0.0382356570
NH2 -0.0895302886 -0.0495225844
NH3 -0.0979281464 -0.0584800243
NO -0.1874468696 -0.1072033417
Na -0.2785333652 -0.2519480532
Na2 -0.5576190538 -0.5043327092
NaCl -0.6776462782 -0.3216887059
O -0.0939427872 -0.0522610447
O2 -0.2036541788 -0.1228341490
OH -0.1056851725 -0.0651233585
P -0.3312195546 -0.0167073565
P2 -0.6884171011 -0.0618888879
PH2 -0.3449220669 -0.0321552477
PH3 -0.3500038198 -0.0378961015
S -0.3584611023 -0.0359098569
S2 -0.7317520168 -0.0886668983
SO -0.4686711709 -0.1072080886
SO2 -0.5837590699 -0.1837392905
Si -0.3163287958 -0.0102766905
Si2 -0.6401656905 -0.0296899227
Si2H6 -0.6648773277 -0.0568546454
SiH2_1A1 -0.3266167424 -0.0215673496
SiH2_3B1 -0.3228937257 -0.0178283326
SiH3 -0.3287847903 -0.0242924512
SiH4 -0.3335155549 -0.0296788715
SiO -0.4312516982 -0.0856272075