srDFT_G2/Data/data_last/data_HF_LDA_VDZ
2019-03-02 14:51:20 +01:00

68 lines
2.2 KiB
Plaintext

Be -0.0413555830 -0.0413555830
BeH -0.0450712179 -0.0450712179
C -0.0592790957 -0.0191925066
C2H2 -0.1449164862 -0.0671968251
C2H4 -0.1515296096 -0.0738803566
C2H6 -0.1592496058 -0.0819258747
CH -0.0667177116 -0.0274032259
CH2_1A1 -0.0731374201 -0.0342483603
CH2_3B1 -0.0693862014 -0.0300435830
CH3 -0.0769904487 -0.0381843176
CH3Cl -0.4076428184 -0.1075816122
CH4 -0.0829226492 -0.0444227291
CN -0.1482223158 -0.0693388978
CO -0.1652368638 -0.0863791406
CO2 -0.2667344280 -0.1488431507
CS -0.3748734186 -0.0760694456
Cl -0.3249909133 -0.0629063788
Cl2 -0.6571330920 -0.1338064029
ClF -0.4439108296 -0.1429397662
ClO -0.4249088252 -0.1237239723
F -0.1122096883 -0.0725851276
F2 -0.2296507040 -0.1508448866
H -0.0000000000 -0.0000000000
H2CO -0.1742493420 -0.0959359988
H2O -0.1079783303 -0.0684064266
H2O2 -0.2063227615 -0.1271392628
H2S -0.3141592381 -0.0554974387
H3COH -0.1834991478 -0.1053467782
H3CSH -0.3914961821 -0.0939312842
HCN -0.1545919771 -0.0762261007
HCO -0.1687596053 -0.0901405502
HCl -0.3309217348 -0.0698092131
HF -0.1210498499 -0.0815927936
HOCl -0.4315649343 -0.1305021521
Li -0.0364582763 -0.0364582763
Li2 -0.0747115443 -0.0747115443
LiF -0.1596833948 -0.1202884042
LiH -0.0417567127 -0.0417567127
N -0.0699504061 -0.0288849307
N2 -0.1643629326 -0.0852534861
N2H4 -0.1824583920 -0.1037553125
NH -0.0794969838 -0.0394110104
NH2 -0.0878823552 -0.0483653923
NH3 -0.0950220071 -0.0557981976
NO -0.1782299695 -0.0989637657
Na -0.2472982263 -0.2098515868
Na2 -0.4953757581 -0.4204612756
NaCl -0.5824624520 -0.2836701502
O -0.0910211262 -0.0506791723
O2 -0.1924178195 -0.1128213601
OH -0.1002086858 -0.0604104348
P -0.2822686409 -0.0229281036
P2 -0.5842328164 -0.0686841723
PH2 -0.2942369815 -0.0371660077
PH3 -0.2988688926 -0.0427213410
S -0.3030214282 -0.0422301847
S2 -0.6165655843 -0.0965949872
SO -0.4047192788 -0.1054111687
SO2 -0.5087812297 -0.1716080001
Si -0.2714193716 -0.0144744304
Si2 -0.5502546555 -0.0380552620
Si2H6 -0.5725791240 -0.0646623372
SiH2_1A1 -0.2812290005 -0.0259757104
SiH2_3B1 -0.2781395833 -0.0225203657
SiH3 -0.2836251312 -0.0289460554
SiH4 -0.2881349780 -0.0343218153
SiO -0.3770346943 -0.0817363519