srDFT_G2/Data_DFT/data_PBE_vqz
2019-03-27 11:09:04 +01:00

69 lines
2.1 KiB
Plaintext

Be -0.0235576391 -0.0235576391
BeH -0.0233187352 -0.0233187352
C -0.0282419648 -0.0030630717
C2H2 -0.0606200468 -0.0119755448
C2H4 -0.0608819722 -0.0125176545
C2H6 -0.0610255755 -0.0132726149
CH -0.0292478126 -0.0044614099
CH2_1A1 -0.0299947781 -0.0055548334
CH2_3B1 -0.0290123543 -0.0045512961
CH3 -0.0300637798 -0.0059188867
CH3Cl -0.3362109603 -0.0231027974
CH3SH -0.3251738923 -0.0179824470
CH4 -0.0306484411 -0.0068537405
CN -0.0642640780 -0.0138051861
CO -0.0710644045 -0.0192981444
CO2 -0.1124125764 -0.0340507125
CS -0.3251387959 -0.0164359194
Cl -0.3049264563 -0.0151517552
Cl2 -0.6115265305 -0.0328159656
ClF -0.3534094480 -0.0356824329
ClO -0.3459213824 -0.0294651929
F -0.0466591205 -0.0180274063
F2 -0.0951614651 -0.0382108562
H 0.0000000000 0.0000000000
H2CO -0.0715539636 -0.0203281428
H2O -0.0416065327 -0.0146987077
H2O2 -0.0824182367 -0.0284520627
H2S -0.2946185471 -0.0112467882
H3COH -0.0719417428 -0.0211220318
HCN -0.0650928015 -0.0150039298
HCO -0.0709511479 -0.0194389586
HCl -0.3055208427 -0.0162991971
HF -0.0483010693 -0.0199054622
HOCl -0.3468566375 -0.0306055931
Li -0.0229061346 -0.0229061346
Li2 -0.0443718286 -0.0443718286
LiF -0.0715679455 -0.0430849575
LiH -0.0229240227 -0.0229240227
Mg -0.2693724773 -0.2385173258
N -0.0311725114 -0.0051870823
N2 -0.0693628260 -0.0178728247
N2H4 -0.0703632498 -0.0197206599
NH -0.0329463658 -0.0071182518
NH2 -0.0343203618 -0.0087792264
NH3 -0.0353325375 -0.0100889634
NO -0.0749021499 -0.0220074231
Na -0.2679628225 -0.2384841339
Na2 -0.5305653690 -0.4701905209
NaCl -0.5733153392 -0.2542499358
O -0.0385850054 -0.0111393989
O2 -0.0801288314 -0.0258081091
OH -0.0403410267 -0.0131757347
P -0.2832432046 -0.0038792450
P2 -0.5715948895 -0.0142105257
PH2 -0.2847421392 -0.0064345085
PH3 -0.2850974801 -0.0072918966
S -0.2933872745 -0.0089693058
S2 -0.5892125042 -0.0216204348
SO -0.3347796338 -0.0239853905
SO2 -0.3771947300 -0.0403339942
Si -0.2782040705 -0.0023024058
Si2 -0.5579772157 -0.0070053890
Si2H6 -0.5569365141 -0.0101399098
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2779812881 -0.0041906696
SiH4 -0.2780650968 -0.0050538603
SiO -0.3208553523 -0.0185333513