SRGGW/data/EAReferences.txt

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2023-03-09 16:32:27 +01:00
Molecule CCSD(T) HF G0W0
He -2.66 -2.7 -2.66
Ne -5.09 -5.47 -5.25
H2 -1.35 -1.33 -1.28
Li2 0.34 -0.08 0.17
LiH 0.29 0.2 0.27
HF -0.66 -0.81 -0.71
Ar -2.55 -2.97 -2.68
H2O -0.61 -0.8 -0.68
LiF 0.35 0.29 0.33
HCl -0.57 -0.79 -0.64
BeO 2.17 1.8 2.28
CO -1.57 -1.8 -1.66
N2 -2.37 -2.2 -2.1
CH4 -0.65 -0.79 -0.7
BH3 -0.09 -0.81 -0.46
NH3 -0.61 -0.8 -0.68
BF -0.8 -1.06 -0.9
BN 3.02 2.97 3.9
SH2 -0.52 -0.76 -0.6
F2 0.32 -1.71 -0.53
MgO 1.4 1.4 1.64
O3 1.82 1.32 2.19
C2H2 -0.8 -0.8 -0.71
HCN -0.53 -0.61 -0.52
B2H6 -0.52 -0.64 -0.56
CH2O -0.6 -0.7 -0.61
C2H4 -1.9 -0.86 -0.75
SiH4 -0.53 -0.69 -0.59
PH3 -0.51 -0.71 -0.58
CH4O -0.59 -0.76 -0.64
H2NNH2 -0.6 -0.82 -0.69
HOOH -0.96 -0.89 -0.75
KH 0.3 0.21 0.28
Na2 0.36 -0.01 0.26
HN3 -0.51 -0.75 -0.6
CO2 -0.88 -1.22 -0.98
PN -0.02 -0.72 -0.03
CH2O2 -0.63 -0.79 -0.69
C4 2.38 0.58 2.24
C3H6 -0.94 -0.88 -0.75
C2H3F -0.65 -0.8 -0.69
C2H4O -0.54 -0.69 -0.56
C2H6O -0.58 -0.78 -0.65
C3H8 -0.63 -0.83 -0.7
NaCl 0.67 0.56 0.64
P2 0.43 -0.35 0.47
MgF2 0.29 -0.03 0.15
OCS -1.43 -1.27 -1.03
SO2 2.24 1.84 2.82
C2H3Cl -0.61 -0.79 -0.66