Benzene water complexMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: MP2/cc-pVTZ Tags: Complex,S22, S26 Structure:
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C 0.7806117 -0.6098875 -1.2075426 C 0.4784039 0.7510406 -1.2079040 C 0.3276592 1.4318573 0.0000000 C 0.4784039 0.7510406 1.2079040 C 0.7806117 -0.6098875 1.2075426 C 0.9321510 -1.2899614 0.0000000 H 0.8966688 -1.1376051 -2.1441482 H 0.3573895 1.2782091 -2.1440546 H 0.0918593 2.4871407 0.0000000 H 0.3573895 1.2782091 2.1440546 H 0.8966688 -1.1376051 2.1441482 H 1.1690064 -2.3451668 0.0000000 O -2.7885270 -0.2744854 0.0000000 H -2.6229114 -1.2190831 0.0000000 H -1.9015103 0.0979110 0.0000000 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS | yes | -3.61 | |
CCSD(T)/CBS | yes | -3.28 |