srDFT_G2/Data_DFT/data_LDA_vdz
2019-03-27 12:32:10 +01:00

69 lines
2.1 KiB
Plaintext

Be -0.0411296109 -0.0411296109
BeH -0.0451397717 -0.0451397717
C -0.0596400948 -0.0184012347
C2H2 -0.1448958878 -0.0652811319
C2H4 -0.1517565588 -0.0723008276
C2H6 -0.1594202252 -0.0803728505
CH -0.0670359091 -0.0266048769
CH2_1A1 -0.0733685936 -0.0334430481
CH2_3B1 -0.0696814826 -0.0294754138
CH3 -0.0772184257 -0.0375315173
CH3Cl -0.4085558624 -0.1024556819
CH4 -0.0829283779 -0.0435796469
CN -0.1479971196 -0.0667298520
CO -0.1654273215 -0.0836124285
CO2 -0.2672344533 -0.1447455736
CS -0.3748371970 -0.0711440795
Cl -0.3251401441 -0.0579341920
Cl2 -0.6568967089 -0.1232460738
ClF -0.4440729953 -0.1356254968
ClO -0.4248576002 -0.1164400971
F -0.1125623907 -0.0705424447
F2 -0.2302397062 -0.1465787028
H -0.0000000000 -0.0000000000
H2CO -0.1748352859 -0.0937907711
H2O -0.1083279486 -0.0669620722
H2O2 -0.2069200812 -0.1240032674
H2S -0.3141739560 -0.0517443352
H3COH -0.1839785398 -0.1031916885
H3CSH -0.3917610816 -0.0895730926
HCN -0.1545741837 -0.0738160602
HCO -0.1691790677 -0.0877240197
HCl -0.3310497494 -0.0647475685
HF -0.1214813406 -0.0796937228
HOCl -0.4317480291 -0.1236926972
Li -0.0364597207 -0.0364597207
Li2 -0.0747511479 -0.0747511479
LiF -0.1606895994 -0.1189882948
LiH -0.0419134352 -0.0419134352
Mg -0.2531853369 -0.2113848654
N -0.0701772297 -0.0279005476
N2 -0.1639443118 -0.0819411870
N2H4 -0.1830229364 -0.1017406503
NH -0.0798719280 -0.0383921290
NH2 -0.0881429325 -0.0472628265
NH3 -0.0951626623 -0.0546595486
NO -0.1782377596 -0.0956371596
Na -0.2474187261 -0.2051697323
Na2 -0.4957958603 -0.4112891849
NaCl -0.5829860248 -0.2742998032
O -0.0913871826 -0.0491459648
O2 -0.1924358435 -0.1091003668
OH -0.1006107646 -0.0589455105
P -0.2820743418 -0.0205650148
P2 -0.5838692875 -0.0635870062
PH2 -0.2943513251 -0.0348143475
PH3 -0.2988534453 -0.0401890780
S -0.3030748271 -0.0387466998
S2 -0.6159429379 -0.0887580120
SO -0.4044790978 -0.0997483477
SO2 -0.5086885425 -0.1644435016
Si -0.2715108952 -0.0131871202
Si2 -0.5507656768 -0.0356397461
Si2H6 -0.5724035623 -0.0610019011
SiH2_1A1 NaN NaN
SiH2_3B1 NaN NaN
SiH3 -0.2833765038 -0.0270707189
SiH4 -0.2881451031 -0.0326034795
SiO -0.3779090216 -0.0791891674