srDFT_G2/Data/data_very_last/G2_CIPSI_VDZ_PBE.dat
2019-03-21 22:26:53 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6525934869
BeH -15.2280885885
C -37.8115711393
C2H2 -77.2453651101
C2H4 -78.4964272714
C2H6 -79.7303607719
CH -38.4391925064
CH2_1A1 -39.0885688023
CH2_3B1 -39.1039818471
CH3 -39.7861220025
CH3Cl -499.889445366
CH4 -40.4631845902
CN -92.6317159564
CO -113.215605602
CO2 -188.414102463
CS -436.016730882
Cl -459.970019263
Cl2 -920.015615574
ClF -559.688983676
ClO -535.045389793
F -99.6420744598
F2 -199.334103074
H -0.4992784
H2CO -114.388691636
H2O -76.3483672952
H2O2 -151.398132836
H2S -399.218235461
H3COH -115.597284513
H3CSH -438.481187642
HCN -93.336430558
HCO -113.738644586
HCl -460.632433214
HF -100.353131806
HOCl -535.70754441
Li -7.4644822742
Li2 -14.9657649998
LiF -107.313192739
LiH -8.0500893996
N -54.5407047121
N2 -109.435444385
N2H4 -111.741694052
NH -55.1646850534
NH2 -55.8154688926
NH3 -56.4928570394
NO -129.77422506
Na -162.118111549
Na2 -324.261835126
NaCl -622.235185226
O -74.9975227743
O2 -150.178213573
OH -75.6576590563
P -341.107757102
P2 -682.381844296
PH2 -342.337356423
PH3 -342.970940803
S -397.943062719
S2 -796.030887759
SO -473.108433586
SO2 -548.27283586
Si -289.216363721
Si2 -578.539048878
Si2H6 -582.242992751
SiH2_1A1 -290.447730582
SiH2_3B1 -290.415934707
SiH3 -291.060735371
SiH4 -291.709500264
SiO -364.488829039