srDFT_G2/Big_data/Mixed_core/avtz/data_LDA_avtz
2019-04-04 09:13:41 +02:00

69 lines
2.1 KiB
Plaintext

Be -0.0321502553 -0.0321502553
BeH -0.0284116222 -0.0284116222
C -0.0392456538 -0.0077510680
C2H2 -0.0796471181 -0.0265348184
C2H4 -0.0809767629 -0.0285547778
C2H6 -0.0821403353 -0.0307641748
CH -0.0390703966 -0.0105832090
CH2_1A1 -0.0401104442 -0.0130155235
CH2_3B1 -0.0383116115 -0.0112591760
CH3 -0.0406976045 -0.0142826396
CH3Cl -0.3089495764 -0.0451154140
CH4 -0.0421675056 -0.0163727247
CN -0.0854940166 -0.0288795893
CO -0.0950170830 -0.0378277748
CO2 -0.1497371720 -0.0654699668
CS -0.2988937061 -0.0329195589
Cl -0.2684479201 -0.0282075541
Cl2 -0.5378650025 -0.0596650744
ClF -0.3329511275 -0.0637281213
ClO -0.3241170753 -0.0548807536
F -0.0643087138 -0.0326644686
F2 -0.1288208088 -0.0677947941
H -0.0000000000 0.0000000000
H2CO -0.0963487669 -0.0407578724
H2O -0.0583976003 -0.0292004501
H2O2 -0.1137021282 -0.0551278953
H2S -0.2582693458 -0.0228473187
H3COH -0.0981795843 -0.0434018812
H3CSH -0.2985172306 -0.0376259838
HCN -0.0862209099 -0.0314633652
HCO -0.0950609596 -0.0386826517
HCl -0.2687189803 -0.0303272803
HF -0.0664615939 -0.0361423019
HOCl -0.3244799762 -0.0563727853
Li -0.0251852251 -0.0251852251
Li2 -0.0499714645 -0.0499714645
LiF -0.0917031801 -0.0606591429
LiH -0.0255835569 -0.0255835569
Mg -0.2368740729 -0.1955204014
N -0.0438557892 -0.0119290626
N2 -0.0930753474 -0.0362281876
N2H4 -0.0968444108 -0.0419310952
NH -0.0456854320 -0.0159805932
NH2 -0.0477151682 -0.0193276508
NH3 -0.0495199098 -0.0220485735
NO -0.1014334418 -0.0431602639
Na -0.2348487780 -0.1935053153
Na2 -0.4667089389 -0.3840871523
NaCl -0.5044491727 -0.2240190449
O -0.0543202627 -0.0224443335
O2 -0.1094059609 -0.0499627025
OH -0.0564403855 -0.0261782279
P -0.2440406570 -0.0094509056
P2 -0.4941795708 -0.0296196210
PH2 -0.2453241132 -0.0144157815
PH3 -0.2449776749 -0.0162368396
S -0.2575464470 -0.0185120678
S2 -0.5171268385 -0.0428611109
SO -0.3130657184 -0.0461394244
SO2 -0.3700065248 -0.0756748057
Si -0.2335297838 -0.0058801605
Si2 -0.4682851084 -0.0160688688
Si2H6 -0.4648251300 -0.0235112154
SiH2_1A1 -0.2287199092 -0.0078336029
SiH2_3B1 -0.2277942755 -0.0068006336
SiH3 -0.2329980402 -0.0101173827
SiH4 -0.2325640572 -0.0120730596
SiO -0.2910617140 -0.0355411504