srDFT_G2/Data_DFT/data_PBE_vdz
2019-03-27 13:34:19 +01:00

69 lines
2.1 KiB
Plaintext

Be -0.0373495444 -0.0373495444
BeH -0.0410353249 -0.0410353249
C -0.0555290731 -0.0154408226
C2H2 -0.1449749881 -0.0671603762
C2H4 -0.1513278397 -0.0737412090
C2H6 -0.1584151508 -0.0811723311
CH -0.0645167432 -0.0252034053
CH2_1A1 -0.0719888543 -0.0331095335
CH2_3B1 -0.0671338360 -0.0278347317
CH3 -0.0758564859 -0.0370715429
CH3Cl -0.4733004748 -0.1026996287
CH4 -0.0822254875 -0.0437158999
CN -0.1500879138 -0.0703613330
CO -0.1726132269 -0.0919640581
CO2 -0.2831236534 -0.1616481462
CS -0.4329368116 -0.0703841291
Cl -0.3885209083 -0.0560078694
Cl2 -0.7871856722 -0.1227184008
ClF -0.5211913520 -0.1475015946
ClO -0.4957172706 -0.1218540945
F -0.1223201573 -0.0803409119
F2 -0.2533785738 -0.1698863231
H 0.0000000000 0.0000000000
H2CO -0.1821036470 -0.1020535445
H2O -0.1151843702 -0.0739483867
H2O2 -0.2202808130 -0.1375984600
H2S -0.3717446584 -0.0492649617
H3COH -0.1907827429 -0.1110545651
H3CSH -0.4492819889 -0.0880480425
HCN -0.1580317403 -0.0784949888
HCO -0.1757336411 -0.0954157746
HCl -0.3958443424 -0.0640517843
HF -0.1336185503 -0.0921053995
HOCl -0.5036558536 -0.1302953182
Li -0.0330698781 -0.0330698781
Li2 -0.0673607104 -0.0673607104
LiF -0.1679773531 -0.1266139230
LiH -0.0373274808 -0.0373274808
Mg -0.2896236416 -0.2609346054
N -0.0668413610 -0.0241885640
N2 -0.1710255251 -0.0897902826
N2H4 -0.1885832595 -0.1081508455
NH -0.0791062491 -0.0377205891
NH2 -0.0893357924 -0.0487478190
NH3 -0.0977273295 -0.0575625902
NO -0.1874295428 -0.1053610308
Na -0.2785333650 -0.2497469380
Na2 -0.5577420799 -0.5000361560
NaCl -0.6776475844 -0.3171056901
O -0.0939427871 -0.0513523073
O2 -0.2036915694 -0.1205526547
OH -0.1056053338 -0.0639339670
P -0.3312195545 -0.0157751787
P2 -0.6883597046 -0.0595575128
PH2 -0.3449442313 -0.0310183698
PH3 -0.3499867422 -0.0366850358
S -0.3584611026 -0.0345136617
S2 -0.7311532954 -0.0845961237
SO -0.4682625281 -0.1038642151
SO2 -0.5831776854 -0.1790800416
Si -0.3163287916 -0.0097428029
Si2 -0.6427586203 -0.0306099293
Si2H6 -0.6640790687 -0.0543639312
SiH2_1A1 -0.3228807680 -0.0182802113
SiH2_3B1 -0.3202698623 -0.0156271327
SiH3 -0.3285303494 -0.0232836139
SiH4 -0.3334803690 -0.0287158979
SiO -0.4311888674 -0.0836659882