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Pierre-Francois Loos 2019-02-28 14:16:20 +01:00
parent 286a3b4144
commit db1aeeee0d
2 changed files with 134 additions and 0 deletions
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67
Data/G2_cc-pVDZ.dat Normal file
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@ -0,0 +1,67 @@
Be -14.61741101
BeH -15.18923334
C -37.76050114
C2H2 -77.1109468
C2H4 -78.35649991
C2H6 -79.5834817
CH -38.38025056
CH2_1A1 -39.02292896
CH2_3B1 -39.04192746
CH3 -39.71633284
CH3Cl -499.44091892
CH4 -40.38755496
CN -92.49316793
CO -113.05534345
CO2 -188.149784
CS -435.60599183
Cl -459.59921683
Cl2 -919.26412521
ClF -559.19444863
ClO -534.57426372
F -99.52770333
F2 -199.09818574
H -0.4992784
H2CO -114.22021595
H2O -76.24165057
H2O2 -151.19382739
H2S -398.8641923
H3COH -115.42044081
H3CSH -438.05482386
HCN -93.19016189
HCO -113.57564188
HCl -460.25501712
HF -100.22866223
HOCl -535.22969696
Li -7.43263686
Li2 -14.90139263
LiF -107.15596609
LiH -8.01472826
N -54.47835898
N2 -109.27677437
N2H4 -111.56718685
NH -55.09157748
NH2 -55.73304031
NH3 -56.4026668
NO -129.59990735
Na -161.85420851
Na2 -323.73377653
NaCl -621.59018413
O -74.90996889
O2 -149.98775604
OH -75.55967664
P -340.79165231
P2 -681.72627866
PH2 -342.00929124
PH3 -342.63840859
S -397.60087998
S2 -795.33180604
SO -472.6631306
SO2 -547.72059833
Si -288.91550937
Si2 -577.92881827
Si2H6 -581.6110694
SiH2_1A1 -290.13799899
SiH2_3B1 -290.10837062
SiH3 -290.74828195
SiH4 -291.39324391
SiO -364.08184458

67
Data/G2_cc-pVTZ.dat Normal file
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@ -0,0 +1,67 @@
Be -14.62380792
BeH -15.20308441
C -37.7810206
C2H2 -77.18883518
C2H4 -78.44007967
C2H6 -79.67630304
CH -38.41102845
CH2_1A1 -39.06254161
CH2_3B1 -39.07822853
CH3 -39.76151658
CH3Cl -499.56566900
CH4 -40.43863394
CN -92.5699303
CO -113.15667075
CO2 -188.32915488
CS -435.69480669
Cl -459.67254947
Cl2 -919.42921917
ClF -559.38115561
ClO -534.73620817
F -99.62048161
F2 -199.29758048
H -0.49980981
H2CO -114.33494314
H2O -76.33264288
H2O2 -151.35859879
H2S -398.93650299
H3COH -115.5511273
H3CSH -438.16945291
HCN -93.27659274
HCO -113.68378145
HCl -460.3382695
HF -100.33872976
HOCl -535.39624742
Li -7.44606858
Li2 -14.93107413
LiF -107.27867911
LiH -8.03671476
N -54.51468703
N2 -109.37539664
N2H4 -111.69452439
NH -55.14104826
NH2 -55.79409667
NH3 -56.4737212
NO -129.71851403
Na -161.86983034
Na2 -323.76912633
NaCl -621.69126301
O -74.97407535
O2 -150.13064236
OH -75.63813567
P -340.82179911
P2 -681.81351504
PH2 -342.05778624
PH3 -342.69359077
S -397.65413283
S2 -795.46379099
SO -472.81122658
SO2 -547.97252336
Si -288.93386799
Si2 -577.97843816
Si2H6 -581.69750121
SiH2_1A1 -290.17162784
SiH2_3B1 -290.13965157
SiH3 -290.78701541
SiH4 -291.43818631
SiO -364.19634869