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updated large core

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eginer 2019-04-09 16:33:52 +02:00
parent 0d74f5f09d
commit ec804c2491
3 changed files with 137 additions and 1 deletions
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68
G09/Large_core/data_CC_vqz_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14618950681D+02
BeH -0.15198140633D+02
C -0.37786447705D+02
C2H2 -0.77209206009D+02
C2H4 -0.78461619409D+02
C2H6 -0.79698640985D+02
CH -0.38418706669D+02
CH2_1A1 -0.39071754359D+02
CH2_3B1 -0.39087257474D+02
CH3 -0.39772407249D+02
CH3Cl -0.49960292293D+03
CH4 -0.40450848876D+02
CN -0.92591638542D+02
CO -0.11318790475D+03
CO2 -0.18838456325D+03
CS -0.43571976695D+03
Cl -0.45969324757D+03
Cl2 -0.91947564418D+03
ClF -0.55943785629D+03
ClO -0.53478272671D+03
F -0.99650199433D+02
F2 -0.19935854395D+03
H -0.499945568583
H2CO -0.11436884198D+03
H2O -0.76359763143D+02
H2O2 -0.15140815198D+03
H2S -0.39895549506D+03
H3COH -0.11558880806D+03
H3CSH -0.43820097840D+03
HCN -0.93301254992D+02
HCO -0.11371787862D+03
HCl -0.46036210782D+03
HF -0.10037316856D+03
HOCl -0.53544450122D+03
Li -7.43269512830
Li2 -0.14903677872D+02
LiF -0.10730011261D+03
LiH -0.80239171451D+01
Mg -0.19964815283D+03
N -0.54524683358D+02
N2 -0.10940438477D+03
N2H4 -0.11173585974D+03
NH -0.55154450368D+02
NH2 -0.55810717987D+02
NH3 -0.56492989182D+02
NO -0.12975451840D+03
Na -161.858676410
Na2 -0.32374336585D+03
NaCl -0.62170648257D+03
O -0.74993456741D+02
O2 -0.15017356212D+03
OH -0.75661553971D+02
P -0.34082784835D+03
P2 -0.68183204008D+03
PH2 -0.34206968958D+03
PH3 -0.34270793893D+03
S -0.39766701064D+03
S2 -0.79549120287D+03
SO -0.47285245443D+03
SO2 -0.54804663959D+03
Si -0.28893754890D+03
Si2 -0.57799220369D+03
Si2H6 -0.58172021928D+03
SiH2_1A1 -0.29017997596D+03
SiH2_3B1 -0.29014781856D+03
SiH3 -0.29079780777D+03
SiH4 -0.29145070837D+03
SiO -0.36422905944D+03

68
G09/Large_core/data_HF_vqz_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5729680887
BeH -15.1530586561
C -37.6882982133
C2H2 -76.8547694185
C2H4 -78.0690739126
C2H6 -79.2647765432
CH -38.2789458981
CH2_1A1 -38.8944827373
CH2_3B1 -38.9344873301
CH3 -39.5755866163
CH3Cl -499.154327809
CH4 -40.2160189855
CN -92.2241923890
CO -112.788485682
CO2 -187.720994643
CS -435.359169203
Cl -459.483237180
Cl2 -919.006810421
ClF -558.914212603
ClO -534.307297509
F -99.4089518009
F2 -198.771140754
H -0.499945568583
H2CO -113.920797665
H2O -76.0643858470
H2O2 -150.848390371
H2S -398.717732363
H3COH -115.098398154
H3CSH -437.763602519
HCN -92.9145652836
HCO -113.295540679
HCl -460.111065983
HF -100.067559272
HOCl -534.929667132
Li -7.43269512830
Li2 -14.8717288551
LiF -106.990662525
LiH -7.98718094862
Mg -199.614232889
N -54.4001758826
N2 -108.990857991
N2H4 -111.232836051
NH -54.9770069894
NH2 -55.5851659656
NH3 -56.2225361861
NO -129.298404896
Na -161.858676410
Na2 -323.715944437
NaCl -621.458495757
O -74.8108432950
O2 -149.664216374
OH -75.4206033808
P -340.718334671
P2 -681.496943950
PH2 -341.885504842
PH3 -342.492094937
S -397.506630709
S2 -795.089081822
SO -472.397041436
SO2 -547.310486557
Si -288.854107063
Si2 -577.778589221
Si2H6 -581.380512618
SiH2_1A1 -290.033709154
SiH2_3B1 -290.025484583
SiH3 -290.643381704
SiH4 -291.265998816
SiO -363.850307683