srDFT_G2/Data/data_very_last/G2_HF_VDZ_PBE.dat
2019-03-21 22:26:53 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6547605577
BeH -15.2302732194
C -37.8160302131
C2H2 -77.2557393245
C2H4 -78.5075348842
C2H6 -79.7420736238
CH -38.4448904753
CH2_1A1 -39.095190866
CH2_3B1 -39.1089765977
CH3 -39.7922649675
CH3Cl -499.9135286
CH4 -40.469987367
CN -92.6431423684
CO -113.228056658
CO2 -188.432963827
CS -436.039109819
Cl -459.987737738
Cl2 -920.051886306
ClF -559.715913182
ClO -535.070487518
F -99.6500234878
F2 -199.351153754
H -0.4992784
H2CO -114.40219221
H2O -76.3569480495
H2O2 -151.414186039
H2S -399.236128027
H3COH -115.611267476
H3CSH -438.504138824
HCN -93.3480127005
HCO -113.751284837
HCl -460.650918233
HF -100.362309323
HOCl -535.733717771
Li -7.4657067383
Li2 -14.9687761095
LiF -107.323954465
LiH -8.0520775296
N -54.5452003408
N2 -109.447866563
N2H4 -111.755682425
NH -55.1707997305
NH2 -55.8225705986
NH3 -56.5005949464
NO -129.78735422
Na -162.132741875
Na2 -324.291395584
NaCl -622.267830408
O -75.0039116772
O2 -150.191410219
OH -75.6653618125
P -341.122871865
P2 -682.414695761
PH2 -342.354213307
PH3 -342.98841241
S -397.959341082
S2 -796.063558057
SO -473.131801771
SO2 -548.3043574
Si -289.231838166
Si2 -578.56898396
Si2H6 -582.275946728
SiH2_1A1 -290.464615732
SiH2_3B1 -290.431264346
SiH3 -291.07706674
SiH4 -291.726759465
SiO -364.513096278