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new fig + data + RMSE

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This commit is contained in:
Antoine Marie 2023-03-09 16:32:27 +01:00
parent 6b9b2d292d
commit daf6fa5e29
10 changed files with 312 additions and 5 deletions
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11
Manuscript/SRGGW.tex
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@ -847,11 +847,12 @@ The decrease of the MSE and SDE correspond to a shift of the maximum of the dist
\ce{SO2} & 10.48 & 11.47 & 11.38 & 10.85 & 10.82 & 2.24 & 1.84 & 2.82 & 2.74 & 2.68 \\
\ce{C2H3Cl} & 10.17 & 10.13 & 10.39 & 10.27 & 10.24 & -0.61 & -0.79 & -0.66 & -0.65 & -0.65 \\
\hline
MSE & & 0.56 & 0.29 & 0.23 & 0.17 & & -0.25 & 0.02 & 0.04 & 0.04 \\
MAE & & 0.69 & 0.33 & 0.25 & 0.19 & & 0.31 & 0.16 & 0.13 & 0.12 \\
SDE & & 0.68 & 0.31 & 0.18 & 0.16 & & 0.43 & 0.29 & 0.23 & 0.22 \\
Min & & -0.67 & -0.29 & -0.29 & -0.32 & & -2.03 & -0.85 & -0.22 & -0.25 \\
Max & & 2.34 & 1.56 & 0.57 & 0.42 & & 1.04 & 1.15 & 1.17 & 1.16 \\
MSE & & 0.56 & 0.29 & 0.23 & 0.17 & & -0.25 & 0.02 & 0.04 & 0.04 \\
MAE & & 0.69 & 0.33 & 0.25 & 0.19 & & 0.31 & 0.16 & 0.13 & 0.12 \\
RMSE & & 0.87 & 0.43 & 0.29 & 0.23 & & 0.49 & 0.28 & 0.23 & 0.22 \\
SDE & & 0.68 & 0.31 & 0.18 & 0.16 & & 0.43 & 0.29 & 0.23 & 0.22 \\
Min & & -0.67 & -0.29 & -0.29 & -0.32 & & -2.03 & -0.85 & -0.22 & -0.25 \\
Max & & 2.34 & 1.56 & 0.57 & 0.42 & & 1.04 & 1.15 & 1.17 & 1.16 \\
\end{tabular}
\end{ruledtabular}
\end{table*}

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Manuscript/fig3.pdf
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data/EAReferences.txt Normal file
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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

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data/EASRGqsGW.txt Normal file
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Molecule s=0.001 s=0.005 s=0.01 s=0.05 s=0.1 s=0.5 s=1 s=5 s=10 s=50 s=100 s=500 s=1000 s=5000
He -2.7 -2.69 -2.68 -2.67 -2.67 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66
Ne -5.47 -5.45 -5.43 -5.33 -5.28 -5.2 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19 -5.19
H2 -1.33 -1.32 -1.32 -1.31 -1.31 -1.29 -1.28 -1.28 -1.28 -1.28 -1.28 -1.28 -1.28 None
Li2 -0.08 -0.08 -0.08 -0.08 -0.08 -0.06 -0.04 0.1 0.16 0.21 0.21 0.21 0.21 0.21
LiH 0.2 0.2 0.21 0.21 0.22 0.23 0.24 0.26 0.27 0.27 0.27 0.27 0.27 0.27
HF -0.81 -0.8 -0.79 -0.77 -0.75 -0.71 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7 -0.7
Ar -2.97 -2.96 -2.95 -2.9 -2.84 -2.7 -2.67 -2.65 -2.65 -2.65 -2.65 -2.65 -2.65 None
H2O -0.79 -0.79 -0.79 -0.76 -0.74 -0.68 -0.67 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66
LiF 0.29 0.29 0.29 0.3 0.3 0.31 0.32 0.33 0.33 0.33 0.33 0.33 0.33 0.33
HCl -0.79 -0.79 -0.79 -0.77 -0.75 -0.67 -0.65 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63 -0.68
BeO 1.82 1.84 1.86 1.9 1.91 1.97 2.02 2.11 2.13 2.13 2.13 2.13 2.13 None
CO -1.8 -1.8 -1.79 -1.77 -1.75 -1.68 -1.65 -1.63 -1.63 -1.63 -1.62 -1.62 -1.62 None
N2 -2.2 -2.2 -2.19 -2.18 -2.17 -2.12 -2.11 -2.1 -2.1 -2.1 -2.1 -2.1 -2.1 None
CH4 -0.79 -0.79 -0.79 -0.77 -0.76 -0.71 -0.7 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 None
BH3 -0.81 -0.81 -0.8 -0.74 -0.67 -0.44 -0.36 -0.3 -0.3 -0.3 -0.3 -0.3 -0.3 -0.3
NH3 -0.8 -0.8 -0.79 -0.77 -0.76 -0.69 -0.67 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66 -0.66
BF -1.06 -1.05 -1.05 -1.03 -1.01 -0.94 -0.91 -0.87 -0.87 -0.87 -0.87 -0.87 -0.86 -0.86
BN 2.99 3.05 3.1 3.23 3.28 3.34 3.37 3.43 3.44 3.44 3.44 3.44 3.44 3.44
SH2 -0.76 -0.76 -0.76 -0.74 -0.72 -0.65 -0.61 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59 -0.59
F2 -1.61 -1.37 -1.18 -0.6 -0.38 -0.05 0.02 0.07 0.07 0.07 0.07 0.07 0.07 None
MgO 1.41 1.46 1.49 1.59 1.62 1.63 1.64 1.69 1.7 1.71 1.71 1.71 1.71 None
O3 1.41 1.63 1.78 2.09 2.14 2.14 2.14 2.17 2.17 2.17 2.17 2.17 2.17 2.17
C2H2 -0.8 -0.8 -0.8 -0.79 -0.78 -0.74 -0.72 -0.71 -0.71 -0.71 -0.71 -0.71 -0.71 -0.71
HCN -0.61 -0.6 -0.6 -0.59 -0.59 -0.57 -0.55 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 None
B2H6 -0.64 -0.64 -0.64 -0.63 -0.62 -0.58 -0.57 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55
CH2O -0.7 -0.69 -0.69 -0.68 -0.68 -0.65 -0.63 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62
C2H4 -0.86 -0.86 -0.86 -0.84 -0.83 -0.78 -0.76 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
SiH4 -0.69 -0.68 -0.68 -0.67 -0.66 -0.62 -0.6 -0.58 -0.58 -0.58 -0.58 -0.58 -0.58 -0.58
PH3 -0.71 -0.71 -0.71 -0.7 -0.69 -0.62 -0.6 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57
CH4O -0.75 -0.75 -0.75 -0.73 -0.71 -0.66 -0.64 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63 -0.63
H2NNH2 -0.82 -0.82 -0.81 -0.79 -0.77 -0.7 -0.67 -0.66 -0.66 -0.66 -0.66 -0.65 -0.65 -0.65
HOOH -0.89 -0.88 -0.87 -0.84 -0.82 -0.75 -0.73 -0.72 -0.72 -0.72 -0.72 -0.72 -0.72 -0.72
KH 0.21 0.21 0.21 0.22 0.23 0.25 0.26 0.27 0.28 0.28 0.28 0.28 0.28 0.28
Na2 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.04 0.17 0.24 0.29 0.3 0.3 0.3 0.3
HN3 -0.75 -0.75 -0.75 -0.72 -0.69 -0.61 -0.58 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56 -0.56
CO2 -1.22 -1.21 -1.2 -1.15 -1.11 -1. -0.97 -0.95 -0.95 -0.95 -0.95 -0.95 -0.95 -0.95
PN -0.71 -0.67 -0.63 -0.5 -0.41 -0.19 -0.1 0. 0. 0. 0. 0. 0. 0.
CH2O2 -0.79 -0.79 -0.78 -0.77 -0.75 -0.7 -0.68 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67
C4 0.6 0.67 0.74 1.12 1.39 1.99 2.16 2.29 2.3 2.3 2.3 2.3 2.3 2.3
C3H6 -0.88 -0.88 -0.87 -0.86 -0.84 -0.78 -0.75 -0.73 -0.73 -0.73 -0.73 -0.73 -0.73 -0.73
C2H3F -0.79 -0.79 -0.78 -0.77 -0.76 -0.72 -0.7 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68
C2H4O -0.68 -0.68 -0.67 -0.66 -0.65 -0.6 -0.58 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57 -0.57
C2H6O -0.77 -0.77 -0.77 -0.75 -0.73 -0.66 -0.64 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62 -0.62
C3H8 -0.83 -0.83 -0.83 -0.81 -0.79 -0.72 -0.69 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67 -0.67
NaCl 0.56 0.56 0.56 0.57 0.58 0.61 0.62 0.64 0.64 0.64 0.64 0.64 0.64 None
P2 -0.35 -0.33 -0.31 -0.19 -0.09 0.21 0.32 0.45 0.47 0.47 0.47 0.47 0.47 None
MgF2 -0.03 -0.01 -0.01 0.04 0.07 0.15 0.18 0.21 0.21 0.21 0.21 0.21 0.21 0.21
OCS -1.26 -1.25 -1.24 -1.22 -1.19 -1.08 -1.03 -0.98 -0.98 -0.98 -0.98 -0.98 -0.98 -0.98
SO2 1.88 1.99 2.08 2.35 2.47 2.66 2.68 2.68 2.68 2.68 2.68 2.68 2.68 2.68
C2H3Cl -0.79 -0.79 -0.79 -0.77 -0.76 -0.7 -0.68 -0.65 -0.65 -0.65 -0.65 -0.65 -0.65 -0.65

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data/EAqsGW.txt Normal file
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Molecule eta=5 eta=1 eta=0.5 eta=0.1 eta=0.05 eta=0.01 eta=0.005 eta=0.001 eta=0
He -2.68 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66
Ne -5.41 -5.24 -5.2 -5.19 -5.19 -5.19 -5.18 -5.19 -5.19
H2 -1.32 -1.3 -1.29 -1.28 -1.28 None None None None
Li2 -0.08 -0.06 -0.01 0.18 0.21 0.22 0.21 None None
LiH 0.21 0.23 0.24 0.27 0.27 0.27 None None None
HF -0.79 -0.73 -0.71 -0.7 None -0.7 None None None
Ar -2.94 -2.76 -2.68 -2.64 -2.64 -2.64 None None None
H2O -0.78 -0.71 -0.67 -0.65 -0.65 -0.65 None None None
LiF 0.29 0.31 0.32 0.33 0.33 0.33 None None None
HCl -0.78 -0.7 -0.66 -0.63 -0.63 -0.63 None None None
BeO 1.86 1.96 2.03 2.1 2.1 2.1 None None None
CO -1.79 -1.7 -1.66 -1.61 -1.61 -1.61 None None None
N2 -2.19 -2.14 -2.11 -2.1 -2.1 -2.1 None None None
CH4 -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 None None None
BH3 -0.78 -0.53 -0.39 -0.29 -0.29 -0.28 -0.28 None None
NH3 -0.79 -0.72 -0.68 -0.66 -0.66 -0.66 None None None
BF -1.04 -0.97 -0.91 -0.87 -0.86 -0.86 None None None
BN 3.12 3.32 3.38 3.41 3.43 3.49 None None None
SH2 -0.75 -0.67 -0.62 -0.58 -0.58 -0.58 None None None
F2 -1.09 -0.16 0.05 0.1 0.08 None None None None
MgO 1.51 1.63 1.66 1.72 1.73 1.71 None None None
O3 1.82 2.17 2.21 2.23 2.22 2.25 None None None
C2H2 -0.79 -0.75 -0.73 -0.71 -0.71 None None None None
HCN -0.6 -0.57 -0.56 -0.55 -0.55 None None None None
B2H6 -0.64 -0.6 -0.57 -0.55 -0.55 -0.55 -0.55 None None
CH2O -0.69 -0.66 -0.64 -0.62 -0.62 -0.62 None None None
C2H4 -0.85 -0.8 -0.76 -0.73 -0.73 None None None None
SiH4 -0.68 -0.63 -0.6 -0.57 -0.57 -0.73 -0.57 None None
PH3 -0.71 -0.64 -0.6 -0.56 -0.56 None -0.56 None None
CH4O -0.74 -0.68 -0.65 -0.62 -0.62 -0.56 -0.62 None None
H2NNH2 -0.81 -0.72 -0.68 -0.65 -0.65 -0.65 None None None
HOOH -0.87 -0.78 -0.74 -0.72 -0.72 None None None None
KH 0.21 0.24 0.26 0.28 0.28 -0.72 None None None
Na2 -0.01 0.02 0.07 0.27 0.3 None 0.3 None None
HN3 -0.74 -0.64 -0.59 -0.56 -0.56 None None None None
CO2 -1.19 -1.05 -0.99 -0.95 -0.95 0.31 None None None
PN -0.61 -0.27 -0.11 0.02 0.03 0.01 None None None
CH2O2 -0.78 -0.72 -0.69 -0.66 -0.66 -0.66 None None None
C4 0.83 1.75 2.08 2.29 2.29 2.27 None None None
C3H6 -0.87 -0.8 -0.76 -0.73 -0.73 -0.73 None None None
C2H3F -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 -0.68 None None
C2H4O -0.67 -0.62 -0.59 -0.57 -0.56 -0.56 None None None
C2H6O -0.76 -0.69 -0.65 -0.62 -0.62 None -0.62 None None
C3H8 -0.82 -0.75 -0.7 -0.67 -0.67 None None None None
NaCl 0.56 0.6 0.62 0.64 None None None None None
P2 -0.28 0.1 0.3 0.48 0.49 0.51 None None None
MgF2 0. 0.12 0.17 0.21 0.21 0.2 None None None
OCS -1.24 -1.12 -1.04 -0.97 -0.97 None None None None
SO2 2.13 2.61 2.71 2.74 2.74 2.76 None None None
C2H3Cl -0.78 -0.72 -0.68 -0.65 -0.65 -0.65 None None None

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data/IPReferences.txt Normal file
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Molecule CCSD(T) HF G0W0
He 24.54 24.98 24.59
Ne 21.47 23.15 21.46
H2 16.4 16.16 16.49
Li2 5.25 4.96 5.38
LiH 8.02 8.21 8.22
HF 16.15 17.69 16.25
Ar 15.6 16.08 15.72
H2O 12.69 13.88 12.9
LiF 11.47 12.91 11.4
HCl 12.67 12.98 12.78
BeO 9.95 10.45 9.74
CO 13.99 15.11 14.8
N2 15.54 16.68 17.1
CH4 14.39 14.83 14.76
BH3 13.31 13.59 13.68
NH3 10.91 11.69 11.22
BF 11.15 11.04 11.34
BN 12.05 11.55 11.76
SH2 10.39 10.49 10.51
F2 15.81 18.15 16.35
MgO 7.97 8.75 8.4
O3 12.85 13.29 13.56
C2H2 11.45 11.16 11.57
HCN 13.76 13.5 13.86
B2H6 12.27 12.84 12.81
CH2O 10.93 12.09 11.39
C2H4 10.69 10.26 10.74
SiH4 12.79 13.23 13.22
PH3 10.6 10.6 10.79
CH4O 11.09 12.3 11.55
H2NNH2 9.49 10.38 9.84
HOOH 11.51 13.17 11.96
KH 6.32 6.61 6.44
Na2 4.93 4.53 4.98
HN3 10.77 11. 11.12
CO2 13.8 14.82 14.24
PN 11.9 12. 12.33
CH2O2 11.54 12.94 12.
C4 11.43 11.61 11.77
C3H6 10.83 11.25 11.2
C2H3F 10.63 10.48 10.84
C2H4O 10.29 11.64 10.84
C2H6O 10.82 12.05 11.37
C3H8 12.13 12.73 12.61
NaCl 9.1 9.6 9.2
P2 10.72 10.05 10.49
MgF2 13.93 15.46 13.94
OCS 11.23 11.44 11.52
SO2 10.48 11.47 11.38
C2H3Cl 10.17 10.13 10.39

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Molecule s=0.001 s=0.005 s=0.01 s=0.05 s=0.1 s=0.5 s=1 s=5 s=10 s=50 s=100 s=500 s=1000 s=5000
He 25.18 25.48 25.58 25.55 25.32 24.71 24.58 24.54 24.54 24.54 24.54 24.55 24.55 24.55
Ne 23.36 23.51 23.49 22.91 22.52 21.79 21.65 21.59 21.59 21.59 21.59 21.59 21.59 21.6
H2 16.22 16.38 16.51 16.82 16.9 16.71 16.57 16.45 16.45 16.45 16.45 16.45 16.45 None
Li2 4.96 4.97 4.97 5.02 5.07 5.26 5.35 5.44 5.41 5.37 5.37 5.37 5.37 5.37
LiH 8.23 8.29 8.34 8.54 8.63 8.66 8.56 8.25 8.18 8.15 8.15 8.15 8.15 8.15
HF 17.81 17.97 18.01 17.72 17.41 16.66 16.48 16.34 16.34 16.34 16.34 16.34 16.34 16.34
Ar 16.11 16.21 16.29 16.39 16.31 15.87 15.73 15.63 15.63 15.63 15.63 15.63 15.63 None
H2O 13.96 14.12 14.19 14.11 13.91 13.26 13.06 12.88 12.88 12.88 12.88 12.88 12.88 12.88
LiF 13.01 13.14 13.19 13.05 12.83 12.17 11.91 11.6 11.58 11.58 11.58 11.58 11.58 11.58
HCl 13. 13.08 13.16 13.34 13.33 13.01 12.87 12.73 12.72 12.72 12.72 12.72 12.72 None
BeO 10.49 10.59 10.65 10.81 10.82 10.65 10.51 10.22 10.18 10.18 10.18 10.18 10.18 None
CO 15.18 15.33 15.42 15.47 15.33 14.71 14.49 14.33 14.33 14.33 14.33 14.33 14.33 None
N2 16.75 16.93 17.07 17.4 17.18 16.3 16.06 15.92 15.91 15.91 15.91 15.91 15.91 None
CH4 14.89 15.05 15.16 15.38 15.35 14.92 14.75 14.63 14.63 14.63 14.63 14.63 14.63 14.63
BH3 13.64 13.78 13.89 14.17 14.2 13.9 13.73 13.59 13.59 13.59 13.59 13.59 13.59 13.59
NH3 11.75 11.89 11.98 12.08 11.98 11.48 11.29 11.11 11.1 11.1 11.1 11.1 11.1 11.1
BF 11.08 11.16 11.22 11.41 11.47 11.44 11.35 11.19 11.17 11.17 11.17 11.17 11.18 11.18
BN 11.58 11.67 11.75 12.04 12.16 12.19 12.08 11.91 11.9 11.9 11.9 11.9 11.9 11.9
SH2 10.5 10.57 10.63 10.86 10.91 10.73 10.61 10.46 10.45 10.45 10.45 10.45 10.45 10.45
F2 18.33 18.52 18.52 18.01 17.55 16.53 16.32 16.22 16.22 16.22 16.22 16.22 16.22 None
MgO 8.77 8.86 8.93 9.16 9.24 9.07 8.92 8.5 8.39 8.36 8.36 8.36 8.36 None
O3 13.39 13.6 13.74 13.97 13.95 13.71 13.56 13.29 13.27 13.27 13.27 13.27 13.27 13.27
C2H2 11.2 11.31 11.4 11.71 11.81 11.69 11.58 11.44 11.43 11.43 11.43 11.43 11.43 11.43
HCN 13.55 13.69 13.8 14.12 14.2 14. 13.86 13.73 13.73 13.73 13.73 13.73 13.73 None
B2H6 12.9 13.05 13.17 13.43 13.44 13.02 12.81 12.64 12.64 12.64 12.64 12.64 12.64 12.64
CH2O 12.17 12.32 12.4 12.37 12.21 11.62 11.42 11.25 11.25 11.25 11.25 11.25 11.25 11.25
C2H4 10.29 10.39 10.49 10.81 10.93 10.87 10.78 10.67 10.67 10.67 10.67 10.67 10.67 10.67
SiH4 13.27 13.39 13.49 13.75 13.81 13.53 13.32 13.11 13.11 13.11 13.11 13.11 13.11 13.11
PH3 10.63 10.71 10.78 11.03 11.11 11.01 10.88 10.73 10.73 10.73 10.73 10.73 10.73 10.73
CH4O 12.38 12.54 12.63 12.6 12.42 11.75 11.55 11.4 11.39 11.39 11.39 11.39 11.39 11.39
H2NNH2 10.44 10.59 10.68 10.76 10.64 10.09 9.9 9.74 9.73 9.73 9.73 9.73 9.73 9.73
HOOH 13.27 13.45 13.51 13.34 13.05 12.22 12. 11.86 11.86 11.86 11.86 11.86 11.86 11.86
KH 6.63 6.68 6.73 6.91 7. 7.02 6.92 6.6 6.47 6.38 6.38 6.38 6.38 6.38
Na2 4.54 4.54 4.55 4.6 4.64 4.82 4.92 5.05 5.04 5.01 5.01 5.01 5.01 5.01
HN3 11.06 11.21 11.32 11.52 11.5 11.19 11.04 10.9 10.89 10.89 10.89 10.89 10.89 10.89
CO2 14.92 15.12 15.21 15.22 15.04 14.4 14.19 14.06 14.06 14.06 14.06 14.06 14.06 14.06
PN 12.02 12.1 12.17 12.45 12.56 12.54 12.4 12.11 12.09 12.09 12.09 12.09 12.09 12.09
CH2O2 13.03 13.19 13.27 13.21 13. 12.32 12.09 11.89 11.88 11.88 11.88 11.88 11.88 11.88
C4 11.65 11.77 11.87 12.12 12.15 11.88 11.71 11.55 11.54 11.54 11.54 11.54 11.54 11.54
C3H6 11.29 11.41 11.51 11.72 11.71 11.32 11.16 11.03 11.03 11.03 11.03 11.03 11.03 11.03
C2H3F 10.54 10.67 10.76 11.02 11.06 10.89 10.79 10.69 10.69 10.68 10.69 10.69 10.69 10.69
C2H4O 11.71 11.86 11.93 11.91 11.74 11.1 10.87 10.67 10.66 10.66 10.66 10.66 10.66 10.66
C2H6O 12.13 12.29 12.38 12.39 12.21 11.54 11.32 11.16 11.15 11.15 11.15 11.15 11.15 11.15
C3H8 12.79 12.95 13.07 13.28 13.24 12.76 12.58 12.46 12.46 12.46 12.46 12.46 12.46 12.46
NaCl 9.62 9.67 9.72 9.86 9.86 9.61 9.46 9.2 9.17 9.16 9.16 9.16 9.16 None
P2 10.06 10.09 10.13 10.34 10.46 10.57 10.53 10.41 10.4 10.4 10.4 10.4 10.4 None
MgF2 15.56 15.71 15.75 15.57 15.33 14.62 14.36 14.08 14.07 14.07 14.07 14.07 14.07 14.07
OCS 11.48 11.57 11.64 11.82 11.83 11.6 11.47 11.33 11.33 11.32 11.32 11.32 11.32 11.32
SO2 11.52 11.63 11.72 11.91 11.86 11.37 11.14 10.85 10.83 10.82 10.82 10.82 10.82 10.82
C2H3Cl 10.16 10.26 10.35 10.63 10.7 10.5 10.37 10.24 10.24 10.24 10.24 10.24 10.24 10.24

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Molecule eta=5 eta=1 eta=0.5 eta=0.1 eta=0.05 eta=0.01 eta=0.005 eta=0.001 eta=0
He 25.51 24.93 24.68 24.58 24.62 24.66 24.66 24.66 24.66
Ne 23.3 22.2 21.93 21.83 21.83 21.84 21.71 21.85 21.84
H2 16.56 16.72 16.58 16.45 16.43 None None None None
Li2 4.99 5.2 5.33 5.4 5.4 5.4 5.38 None None
LiH 8.38 8.6 8.49 8.25 8.24 8.27 None None None
HF 17.89 17.01 16.68 16.45 None 16.43 None None None
Ar 16.29 16.01 15.8 15.61 15.56 15.63 None None None
H2O 14.13 13.52 13.21 12.98 12.96 12.95 None None None
LiF 13.12 12.44 12.07 11.75 11.73 11.73 None None None
HCl 13.19 13.09 12.91 12.77 12.77 12.75 None None None
BeO 10.67 10.68 10.52 10.32 10.3 10.29 None None None
CO 15.4 14.91 14.57 14.34 14.33 14.34 None None None
N2 17.11 16.62 16.2 15.93 15.92 15.92 None None None
CH4 15.18 15.04 14.82 14.67 14.66 14.64 None None None
BH3 13.94 13.96 13.77 13.62 13.62 13.59 13.58 None None
NH3 11.98 11.65 11.39 11.18 11.16 11.15 None None None
BF 11.26 11.42 11.32 11.19 11.18 11.16 None None None
BN 11.81 12.15 12.06 11.89 11.88 11.94 None None None
SH2 10.68 10.75 10.62 10.5 10.5 10.52 None None None
F2 18.34 17.01 16.58 16.27 16.22 None None None None
MgO 8.98 9.15 8.91 8.54 8.51 8.48 None None None
O3 13.75 13.79 13.67 13.34 13.31 13.32 None None None
C2H2 11.46 11.69 11.58 11.46 11.45 None None None None
HCN 13.86 14.03 13.89 13.75 13.74 None None None None
B2H6 13.21 13.11 12.86 12.67 12.66 12.65 12.65 None None
CH2O 12.35 11.84 11.54 11.33 11.32 11.32 None None None
C2H4 10.55 10.85 10.79 10.7 10.7 None None None None
SiH4 13.53 13.56 13.34 13.15 13.14 10.69 13.16 None None
PH3 10.83 11. 10.88 10.76 10.76 None 10.77 None None
CH4O 12.58 12.01 11.7 11.49 11.48 10.77 11.48 None None
H2NNH2 10.67 10.28 10.01 9.81 9.8 9.79 None None None
HOOH 13.42 12.56 12.19 11.95 11.94 None None None None
KH 6.76 6.96 6.85 6.5 6.46 11.93 None None None
Na2 4.56 4.77 4.92 5.03 5.04 None 5.05 None None
HN3 11.34 11.27 11.09 10.92 10.9 None None None None
CO2 15.17 14.65 14.35 14.12 14.1 5.05 None None None
PN 12.23 12.5 12.4 12.12 12.08 12.02 None None None
CH2O2 13.21 12.58 12.23 11.97 11.96 11.95 None None None
C4 11.91 11.94 11.76 11.57 11.54 11.51 None None None
C3H6 11.54 11.43 11.22 11.07 11.06 11.06 None None None
C2H3F 10.81 10.93 10.83 10.73 10.72 10.72 10.71 None None
C2H4O 11.89 11.33 11. 10.74 10.73 10.73 None None None
C2H6O 12.35 11.79 11.47 11.25 11.24 None 11.24 None None
C3H8 13.09 12.9 12.66 12.51 12.5 None None None None
NaCl 9.75 9.66 9.47 9.25 None None None None None
P2 10.18 10.49 10.48 10.43 10.43 10.45 None None None
MgF2 15.67 14.92 14.54 14.23 14.21 14.24 None None None
OCS 11.67 11.65 11.5 11.37 11.38 None None None None
SO2 11.75 11.52 11.18 10.85 10.84 10.86 None None None
C2H3Cl 10.41 10.53 10.4 10.27 10.27 10.26 None None None