24 lines
1.7 KiB
Plaintext
24 lines
1.7 KiB
Plaintext
%%% TABLE II %%%
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GOWO@PBE0 GOWO@PBE0+srLDA GOWO@PBE0+srPBE GOWOPBE0@
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Mol. cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z CBS
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He 23.99 23.98 24.03 24.04 24.26 24.09 24.09 24.07 24.29 24.10 24.08 24.07 24.06
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Ne 20.35 20.88 21.05 21.05 20.86 21.16 21.22 21.16 21.05 21.22 21.23 21.15 21.12
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H2 15.98 16.13 16.19 16.21 16.16 16.20 16.22 16.22 16.16 16.19 16.22 16.22 16.23
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Li2 5.15 5.24 5.28 5.31 5.23 5.28 5.30 5.32 5.21 5.27 5.30 5.32 5.32
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LiH 7.32 7.49 7.56 7.59 7.48 7.55 7.59 7.61 7.45 7.54 7.58 7.61 7.62
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HF 14.95 15.61 15.82 15.85 15.41 15.85 15.97 15.94 15.56 15.89 15.97 15.93 15.94
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Ar 14.93 15.25 15.42 15.50 15.37 15.50 15.58 15.60 15.44 15.52 15.58 15.59 15.56
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H2O 11.53 12.21 12.43 12.47 11.95 12.43 12.55 12.54 12.05 12.45 12.55 12.54 12.56
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LiF 9.89 10.60 10.82 10.94 10.35 10.84 10.96 11.02 10.48 10.87 10.96 11.02 11.02
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HCl 11.96 12.34 12.50 12.57 12.35 12.56 12.64 12.65 12.39 12.56 12.63 12.64 12.63
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BeO 9.16 9.44 9.63 9.74 9.53 9.64 9.74 9.80 9.61 9.65 9.74 9.79 9.80
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CO 13.67 14.02 14.13 14.18 14.00 14.18 14.22 14.23 14.05 14.18 14.22 14.23 14.22
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N2 14.84 15.30 15.44 15.50 15.22 15.50 15.55 15.56 15.31 15.51 15.54 15.55 15.55
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CH4 13.85 14.15 14.27 14.30 14.11 14.27 14.32 14.33 14.15 14.27 14.32 14.33 14.35
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BH3 12.87 13.13 13.22 13.26 13.09 13.23 13.27 13.28 13.10 13.22 13.26 13.28 13.29
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NH3 9.96 10.56 10.73 10.75 10.31 10.72 10.82 10.80 10.37 10.72 10.81 10.79 10.82
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BF 10.66 10.87 10.92 10.94 10.88 10.96 10.97 10.97 10.88 10.95 10.96 10.97 10.96
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BN 11.07 11.40 11.54 11.60 11.40 11.56 11.63 11.65 11.45 11.56 11.62 11.65 11.65
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SH2 9.69 10.10 10.25 10.30 10.03 10.28 10.35 10.36 10.04 10.27 10.34 10.35 10.36
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F2 14.92 15.38 15.57 15.64 15.41 15.65 15.73 15.74 15.57 15.69 15.73 15.73 15.71
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