srDFT_G2/Data_DFT/data_PBE_vtz

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2019-04-08 20:56:21 +02:00
Be -0.0062202473 -0.0062202473
BeH -0.0075415370 -0.0075415370
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C -0.0411684378 -0.0064934805
C2H2 -0.0883732390 -0.0259435093
C2H4 -0.0894688457 -0.0275858499
C2H6 -0.0906831431 -0.0296264968
CH -0.0429427220 -0.0097237689
CH2_1A1 -0.0444852842 -0.0123189367
CH2_3B1 -0.0421091779 -0.0102436051
CH3 -0.0443770562 -0.0134047565
CH3Cl -0.3861816724 -0.0451000521
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CH3SH -0.3695069357 -0.0366441645
CH4 -0.0459282042 -0.0155996637
CN -0.0966230050 -0.0287792593
CO -0.1095163979 -0.0393579515
CO2 -0.1746428416 -0.0690569677
CS -0.3683411313 -0.0319566099
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Cl -0.3388054959 -0.0275037956
Cl2 -0.6813286632 -0.0601464762
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ClF -0.4179615358 -0.0680536891
ClO -0.4044993952 -0.0562403873
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F -0.0753008898 -0.0355395040
F2 -0.1540322978 -0.0751839636
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H 0.0000000000 0.0000000000
H2CO -0.1100983348 -0.0420315324
H2O -0.0674334833 -0.0305928982
H2O2 -0.1321928738 -0.0580857532
H2S -0.3241387118 -0.0219066781
H3COH -0.1118310819 -0.0444610579
HCN -0.0977864159 -0.0316200817
HCO -0.1091038503 -0.0399240074
HCl -0.3407775618 -0.0302917498
HF -0.0790432028 -0.0398935587
HOCl -0.4066943011 -0.0590760649
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Li -0.0050297142 -0.0050297142
Li2 -0.0104664764 -0.0104664764
LiF -0.0853297923 -0.0462416987
LiH -0.0064763408 -0.0064763408
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Mg -0.2784696629 -0.2484175599
N -0.0468916519 -0.0102291243
N2 -0.1065178723 -0.0369264156
N2H4 -0.1105120995 -0.0422192119
NH -0.0505967515 -0.0150244755
NH2 -0.0536156340 -0.0189025185
NH3 -0.0558408576 -0.0219794921
NO -0.1168990468 -0.0446282721
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Na -0.0934483736 -0.0531589202
Na2 -0.1869752725 -0.1065593308
NaCl -0.4361182399 -0.0854803436
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O -0.0606110203 -0.0223520761
O2 -0.1265823150 -0.0518050854
OH -0.0644462185 -0.0269883043
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P -0.3015247321 -0.0074829792
P2 -0.6131752059 -0.0277707943
PH2 -0.3050601181 -0.0130259989
PH3 -0.3059083753 -0.0149938440
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S -0.3207860166 -0.0166550513
S2 -0.6469358670 -0.0409170166
SO -0.3871355659 -0.0467347673
SO2 -0.4552605964 -0.0793029681
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Si -0.2855023506 -0.0045601889
Si2 -0.5740290921 -0.0140049717
Si2H6 -0.5757230504 -0.0215439598
2019-04-02 13:36:54 +02:00
SiH2_1A1 -0.2844021324 -0.0070843332
SiH2_3B1 -0.2829732592 -0.0059503541
SiH3 -0.2872501484 -0.0089573078
SiH4 -0.2879162508 -0.0109089799
SiO -0.3542920898 -0.0366347108