51 lines
1.6 KiB
Plaintext
51 lines
1.6 KiB
Plaintext
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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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