new fig + data + RMSE
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@ -849,6 +849,7 @@ The decrease of the MSE and SDE correspond to a shift of the maximum of the dist
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\hline
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MSE & & 0.56 & 0.29 & 0.23 & 0.17 & & -0.25 & 0.02 & 0.04 & 0.04 \\
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MAE & & 0.69 & 0.33 & 0.25 & 0.19 & & 0.31 & 0.16 & 0.13 & 0.12 \\
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RMSE & & 0.87 & 0.43 & 0.29 & 0.23 & & 0.49 & 0.28 & 0.23 & 0.22 \\
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SDE & & 0.68 & 0.31 & 0.18 & 0.16 & & 0.43 & 0.29 & 0.23 & 0.22 \\
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Min & & -0.67 & -0.29 & -0.29 & -0.32 & & -2.03 & -0.85 & -0.22 & -0.25 \\
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Max & & 2.34 & 1.56 & 0.57 & 0.42 & & 1.04 & 1.15 & 1.17 & 1.16 \\
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51
data/EAReferences.txt
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data/EAReferences.txt
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Molecule CCSD(T) HF G0W0
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He -2.66 -2.7 -2.66
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Ne -5.09 -5.47 -5.25
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H2 -1.35 -1.33 -1.28
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Li2 0.34 -0.08 0.17
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LiH 0.29 0.2 0.27
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HF -0.66 -0.81 -0.71
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Ar -2.55 -2.97 -2.68
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H2O -0.61 -0.8 -0.68
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LiF 0.35 0.29 0.33
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HCl -0.57 -0.79 -0.64
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BeO 2.17 1.8 2.28
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CO -1.57 -1.8 -1.66
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N2 -2.37 -2.2 -2.1
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CH4 -0.65 -0.79 -0.7
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BH3 -0.09 -0.81 -0.46
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NH3 -0.61 -0.8 -0.68
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BF -0.8 -1.06 -0.9
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BN 3.02 2.97 3.9
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SH2 -0.52 -0.76 -0.6
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F2 0.32 -1.71 -0.53
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MgO 1.4 1.4 1.64
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O3 1.82 1.32 2.19
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C2H2 -0.8 -0.8 -0.71
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HCN -0.53 -0.61 -0.52
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B2H6 -0.52 -0.64 -0.56
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CH2O -0.6 -0.7 -0.61
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C2H4 -1.9 -0.86 -0.75
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SiH4 -0.53 -0.69 -0.59
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PH3 -0.51 -0.71 -0.58
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CH4O -0.59 -0.76 -0.64
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H2NNH2 -0.6 -0.82 -0.69
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HOOH -0.96 -0.89 -0.75
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KH 0.3 0.21 0.28
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Na2 0.36 -0.01 0.26
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HN3 -0.51 -0.75 -0.6
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CO2 -0.88 -1.22 -0.98
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PN -0.02 -0.72 -0.03
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CH2O2 -0.63 -0.79 -0.69
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C4 2.38 0.58 2.24
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C3H6 -0.94 -0.88 -0.75
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C2H3F -0.65 -0.8 -0.69
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C2H4O -0.54 -0.69 -0.56
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C2H6O -0.58 -0.78 -0.65
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C3H8 -0.63 -0.83 -0.7
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NaCl 0.67 0.56 0.64
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P2 0.43 -0.35 0.47
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MgF2 0.29 -0.03 0.15
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OCS -1.43 -1.27 -1.03
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SO2 2.24 1.84 2.82
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C2H3Cl -0.61 -0.79 -0.66
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51
data/EASRGqsGW.txt
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51
data/EASRGqsGW.txt
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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PN -0.71 -0.67 -0.63 -0.5 -0.41 -0.19 -0.1 0. 0. 0. 0. 0. 0. 0.
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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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51
data/EAqsGW.txt
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51
data/EAqsGW.txt
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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
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He -2.68 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66 -2.66
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Ne -5.41 -5.24 -5.2 -5.19 -5.19 -5.19 -5.18 -5.19 -5.19
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H2 -1.32 -1.3 -1.29 -1.28 -1.28 None None None None
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Li2 -0.08 -0.06 -0.01 0.18 0.21 0.22 0.21 None None
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LiH 0.21 0.23 0.24 0.27 0.27 0.27 None None None
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HF -0.79 -0.73 -0.71 -0.7 None -0.7 None None None
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Ar -2.94 -2.76 -2.68 -2.64 -2.64 -2.64 None None None
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H2O -0.78 -0.71 -0.67 -0.65 -0.65 -0.65 None None None
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LiF 0.29 0.31 0.32 0.33 0.33 0.33 None None None
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HCl -0.78 -0.7 -0.66 -0.63 -0.63 -0.63 None None None
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BeO 1.86 1.96 2.03 2.1 2.1 2.1 None None None
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CO -1.79 -1.7 -1.66 -1.61 -1.61 -1.61 None None None
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N2 -2.19 -2.14 -2.11 -2.1 -2.1 -2.1 None None None
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CH4 -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 None None None
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BH3 -0.78 -0.53 -0.39 -0.29 -0.29 -0.28 -0.28 None None
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NH3 -0.79 -0.72 -0.68 -0.66 -0.66 -0.66 None None None
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BF -1.04 -0.97 -0.91 -0.87 -0.86 -0.86 None None None
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BN 3.12 3.32 3.38 3.41 3.43 3.49 None None None
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SH2 -0.75 -0.67 -0.62 -0.58 -0.58 -0.58 None None None
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F2 -1.09 -0.16 0.05 0.1 0.08 None None None None
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MgO 1.51 1.63 1.66 1.72 1.73 1.71 None None None
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O3 1.82 2.17 2.21 2.23 2.22 2.25 None None None
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C2H2 -0.79 -0.75 -0.73 -0.71 -0.71 None None None None
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HCN -0.6 -0.57 -0.56 -0.55 -0.55 None None None None
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B2H6 -0.64 -0.6 -0.57 -0.55 -0.55 -0.55 -0.55 None None
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CH2O -0.69 -0.66 -0.64 -0.62 -0.62 -0.62 None None None
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C2H4 -0.85 -0.8 -0.76 -0.73 -0.73 None None None None
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SiH4 -0.68 -0.63 -0.6 -0.57 -0.57 -0.73 -0.57 None None
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PH3 -0.71 -0.64 -0.6 -0.56 -0.56 None -0.56 None None
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CH4O -0.74 -0.68 -0.65 -0.62 -0.62 -0.56 -0.62 None None
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H2NNH2 -0.81 -0.72 -0.68 -0.65 -0.65 -0.65 None None None
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HOOH -0.87 -0.78 -0.74 -0.72 -0.72 None None None None
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KH 0.21 0.24 0.26 0.28 0.28 -0.72 None None None
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Na2 -0.01 0.02 0.07 0.27 0.3 None 0.3 None None
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HN3 -0.74 -0.64 -0.59 -0.56 -0.56 None None None None
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CO2 -1.19 -1.05 -0.99 -0.95 -0.95 0.31 None None None
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PN -0.61 -0.27 -0.11 0.02 0.03 0.01 None None None
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CH2O2 -0.78 -0.72 -0.69 -0.66 -0.66 -0.66 None None None
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C4 0.83 1.75 2.08 2.29 2.29 2.27 None None None
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C3H6 -0.87 -0.8 -0.76 -0.73 -0.73 -0.73 None None None
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C2H3F -0.78 -0.73 -0.7 -0.68 -0.68 -0.68 -0.68 None None
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C2H4O -0.67 -0.62 -0.59 -0.57 -0.56 -0.56 None None None
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C2H6O -0.76 -0.69 -0.65 -0.62 -0.62 None -0.62 None None
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C3H8 -0.82 -0.75 -0.7 -0.67 -0.67 None None None None
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NaCl 0.56 0.6 0.62 0.64 None None None None None
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P2 -0.28 0.1 0.3 0.48 0.49 0.51 None None None
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MgF2 0. 0.12 0.17 0.21 0.21 0.2 None None None
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OCS -1.24 -1.12 -1.04 -0.97 -0.97 None None None None
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SO2 2.13 2.61 2.71 2.74 2.74 2.76 None None None
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C2H3Cl -0.78 -0.72 -0.68 -0.65 -0.65 -0.65 None None None
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51
data/IPReferences.txt
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data/IPReferences.txt
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Molecule CCSD(T) HF G0W0
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He 24.54 24.98 24.59
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Ne 21.47 23.15 21.46
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H2 16.4 16.16 16.49
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Li2 5.25 4.96 5.38
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LiH 8.02 8.21 8.22
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HF 16.15 17.69 16.25
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Ar 15.6 16.08 15.72
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H2O 12.69 13.88 12.9
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LiF 11.47 12.91 11.4
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HCl 12.67 12.98 12.78
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BeO 9.95 10.45 9.74
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CO 13.99 15.11 14.8
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N2 15.54 16.68 17.1
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CH4 14.39 14.83 14.76
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BH3 13.31 13.59 13.68
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NH3 10.91 11.69 11.22
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BF 11.15 11.04 11.34
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BN 12.05 11.55 11.76
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SH2 10.39 10.49 10.51
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F2 15.81 18.15 16.35
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MgO 7.97 8.75 8.4
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O3 12.85 13.29 13.56
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C2H2 11.45 11.16 11.57
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HCN 13.76 13.5 13.86
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B2H6 12.27 12.84 12.81
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CH2O 10.93 12.09 11.39
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C2H4 10.69 10.26 10.74
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SiH4 12.79 13.23 13.22
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PH3 10.6 10.6 10.79
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CH4O 11.09 12.3 11.55
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H2NNH2 9.49 10.38 9.84
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HOOH 11.51 13.17 11.96
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KH 6.32 6.61 6.44
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Na2 4.93 4.53 4.98
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HN3 10.77 11. 11.12
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CO2 13.8 14.82 14.24
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PN 11.9 12. 12.33
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CH2O2 11.54 12.94 12.
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C4 11.43 11.61 11.77
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C3H6 10.83 11.25 11.2
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C2H3F 10.63 10.48 10.84
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C2H4O 10.29 11.64 10.84
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C2H6O 10.82 12.05 11.37
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C3H8 12.13 12.73 12.61
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NaCl 9.1 9.6 9.2
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P2 10.72 10.05 10.49
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MgF2 13.93 15.46 13.94
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OCS 11.23 11.44 11.52
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SO2 10.48 11.47 11.38
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C2H3Cl 10.17 10.13 10.39
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51
data/IPSRGqsGW.txt
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51
data/IPSRGqsGW.txt
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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
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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
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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
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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
|
||||
51
data/IPqsGW.txt
Normal file
51
data/IPqsGW.txt
Normal file
@ -0,0 +1,51 @@
|
||||
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
|
||||
Loading…
Reference in New Issue
Block a user