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extracted data for Small core CC/HF G09

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This commit is contained in:
Emmanuel Giner 2019-03-28 00:27:01 +01:00
parent afbbf3f1bc
commit 99487da7ac
4 changed files with 272 additions and 0 deletions
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68
G09/Small_core/data_CC_vdz_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14617407091D+02
BeH -0.15189023417D+02
C -0.37761544865D+02
C2H2 -0.77113273948D+02
C2H4 -0.78359380237D+02
C2H6 -0.79587822404D+02
CH -0.38381408096D+02
CH2_1A1 -0.39024241464D+02
CH2_3B1 -0.39043435391D+02
CH3 -0.39718327584D+02
CH3Cl -0.49944799043D+03
CH4 -0.40390005577D+02
CN -0.92494026424D+02
CO -0.11305825014D+03
CO2 -0.18815391479D+03
CS -0.43561242502D+03
Cl -0.45960393548D+03
Cl2 -0.91927447645D+03
ClF -0.55920124066D+03
ClO -0.53458133325D+03
F -0.99529318723D+02
F2 -0.19909979892D+03
H -0.499278403420
H2CO -0.11422281266D+03
H2O -0.76243286487D+02
H2O2 -0.15119763241D+03
H2S -0.39887177732D+03
H3COH -0.11542509734D+03
H3CSH -0.43806400707D+03
HCN -0.93192342839D+02
HCO -0.11357990137D+03
HCl -0.46026022714D+03
HF -0.10023009882D+03
HOCl -0.53523635025D+03
Li -0.74326375328D+01
Li2 -0.14901426259D+02
LiF -0.10715720651D+03
LiH -0.80147734794D+01
Mg -0.19964469782D+03
N -0.54479943912D+02
N2 -0.10927927631D+03
N2H4 -0.11157502844D+03
NH -0.55093207953D+02
NH2 -0.55734925923D+02
NH3 -0.56404875439D+02
NO -0.12960178664D+03
Na -0.16185421262D+03
Na2 -0.32373337390D+03
NaCl -0.62159508922D+03
O -0.74911545036D+02
O2 -0.14998903920D+03
OH -0.75561179481D+02
P -0.34079689897D+03
P2 -0.68173663802D+03
PH2 -0.34201531772D+03
PH3 -0.34264502313D+03
S -0.39760600156D+03
S2 -0.79534268648D+03
SO -0.47267053718D+03
SO2 -0.54772771997D+03
Si -0.28892017927D+03
Si2 -0.57793847477D+03
Si2H6 -0.58162508454D+03
SiH2_1A1 -0.29014353545D+03
SiH2_3B1 -0.29011369338D+03
SiH3 -0.29075475036D+03
SiH4 -0.29139979115D+03
SiO -0.36408856350D+03

68
G09/Small_core/data_CC_vtz_g09 Normal file
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@ -0,0 +1,68 @@
Be -0.14623790138D+02
BeH -0.15202843607D+02
C -0.37789505265D+02
C2H2 -0.77218203819D+02
C2H4 -0.78470474988D+02
C2H6 -0.79707709453D+02
CH -0.38421443509D+02
CH2_1A1 -0.39074305890D+02
CH2_3B1 -0.39091885105D+02
CH3 -0.39776638030D+02
CH3Cl -0.49961441006D+03
CH4 -0.40455011914D+02
CN -0.92592526984D+02
CO -0.11318049059D+03
CO2 -0.18836832234D+03
CS -0.43573794970D+03
Cl -0.45970281197D+03
Cl2 -0.91949048961D+03
ClF -0.55942416355D+03
ClO -0.53477823144D+03
F -0.99632193890D+02
F2 -0.19932013310D+03
H -0.499809811302
H2CO -0.11436227281D+03
H2O -0.76345747048D+02
H2O2 -0.15138436654D+03
H2S -0.39897032234D+03
H3COH -0.11558061610D+03
H3CSH -0.43822032214D+03
HCN -0.93303509292D+02
HCO -0.11371078275D+03
HCl -0.46036931959D+03
HF -0.10035134022D+03
HOCl -0.53543952665D+03
Li -0.74460657819D+01
Li2 -0.14930948732D+02
LiF -0.10729124771D+03
LiH -0.80366472499D+01
Mg -0.19966606070D+03
N -0.54524861993D+02
N2 -0.10939988962D+03
N2H4 -0.11172768877D+03
NH -0.55152444992D+02
NH2 -0.55806923726D+02
NH3 -0.56488209045D+02
NO -0.12974213614D+03
Na -0.16186981399D+03
Na2 -0.32376908346D+03
NaCl -0.62172250717D+03
O -0.74984935661D+02
O2 -0.15015336853D+03
OH -0.75649992739D+02
P -0.34086012830D+03
P2 -0.68188990642D+03
PH2 -0.34209864017D+03
PH3 -0.34273634834D+03
S -0.39768556974D+03
S2 -0.79552296882D+03
SO -0.47285570051D+03
SO2 -0.54803165774D+03
Si -0.28898707734D+03
Si2 -0.57808943861D+03
Si2H6 -0.58181525261D+03
SiH2_1A1 -0.29022748478D+03
SiH2_3B1 -0.29019514576D+03
SiH3 -0.29084459767D+03
SiH4 -0.29149745353D+03
SiO -0.36426311148D+03

68
G09/Small_core/data_HF_vdz_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5723376310
BeH -15.1494410529
C -37.6824178815
C2H2 -76.8259233629
C2H4 -78.0400754939
C2H6 -79.2349063082
CH -38.2686899031
CH2_1A1 -38.8807881466
CH2_3B1 -38.9214314737
CH3 -39.5596342594
CH3Cl -499.117796154
CH4 -40.1987088666
CN -92.1964327314
CO -112.749022634
CO2 -187.650554012
CS -435.329516174
Cl -459.467180438
Cl2 -918.960946061
ClF -558.844108818
ClO -534.251125842
F -99.3718619401
F2 -198.687594974
H -0.499278403420
H2CO -113.876455008
H2O -76.0265262687
H2O2 -150.784210559
H2S -398.694559396
H3COH -115.049117052
H3CSH -437.725534429
HCN -92.8833943535
HCO -113.253525917
HCl -460.089423421
HF -100.019312518
HOCl -534.872707056
Li -7.43241987968
Li2 -14.8698209829
LiF -106.945122949
LiH -7.98368349655
Mg -199.608296959
N -54.3884142370
N2 -108.953974619
N2H4 -111.186052245
NH -54.9594292312
NH2 -55.5626036604
NH3 -56.1955077685
NO -129.253576814
Na -161.853026642
Na2 -323.704056379
NaCl -621.433617551
O -74.7875130746
O2 -149.608298930
OH -75.3898114897
P -340.709013984
P2 -681.465696773
PH2 -341.867485182
PH3 -342.470343938
S -397.492839610
S2 -795.049335221
SO -472.332518694
SO2 -547.178616963
Si -288.846436796
Si2 -577.756319584
Si2H6 -581.339074077
SiH2_1A1 -290.018350426
SiH2_3B1 -290.009753270
SiH3 -290.623621842
SiH4 -291.242888037
SiO -363.789870034

68
G09/Small_core/data_HF_vtz_g09 Normal file
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@ -0,0 +1,68 @@
Be -14.5728734683
BeH -15.1520634336
C -37.6867080510
C2H2 -76.8497451593
C2H4 -78.0637981585
C2H6 -79.2595545398
CH -38.2766759531
CH2_1A1 -38.8917442758
CH2_3B1 -38.9320398031
CH3 -39.5728452023
CH3Cl -499.147538456
CH4 -40.2132149128
CN -92.2179193957
CO -112.780014938
CO2 -187.706597478
CS -435.352385868
Cl -459.479836512
Cl2 -918.998334741
ClF -558.900122361
ClO -534.296487509
F -99.4009352589
F2 -198.754873468
H -0.499809811302
H2CO -113.911797007
H2O -76.0567455313
H2O2 -150.836094251
H2S -398.712782062
H3COH -115.088921072
H3CSH -437.756243637
HCN -92.9082451344
HCO -113.286702635
HCl -460.106681304
HF -100.057890899
HOCl -534.918793658
Li -7.43267885824
Li2 -14.8715841772
LiF -106.980120380
LiH -7.98664775728
Mg -199.613347406
N -54.3973578376
N2 -108.983253708
N2H4 -111.223609225
NH -54.9732793879
NH2 -55.5806435313
NH3 -56.2173595670
NO -129.288918187
Na -161.857995939
Na2 -323.714559865
NaCl -621.453539083
O -74.8056444139
O2 -149.652797894
OH -75.4141840338
P -340.715983797
P2 -681.489576996
PH2 -341.881329608
PH3 -342.487162587
S -397.503612308
S2 -795.081006697
SO -472.384509583
SO2 -547.285618713
Si -288.852151488
Si2 -577.773725037
Si2H6 -581.370850734
SiH2_1A1 -290.030181359
SiH2_3B1 -290.021645441
SiH3 -290.638696702
SiH4 -291.260546456
SiO -363.838708411