benzene ... water (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) cc-pVTZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: MP2/cc-pVTZ Tags: Complex, S22, S26, S22x5 Structure:
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C 0.780612000 -0.609888000 -1.207543000 C 0.478404000 0.751041000 -1.207904000 C 0.327659000 1.431857000 0.000000000 C 0.478404000 0.751041000 1.207904000 C 0.780612000 -0.609888000 1.207543000 C 0.932151000 -1.289961000 0.000000000 H 0.896669000 -1.137605000 -2.144148000 H 0.357390000 1.278209000 -2.144055000 H 0.091859000 2.487141000 0.000000000 H 0.357390000 1.278209000 2.144055000 H 0.896669000 -1.137605000 2.144148000 H 1.169006000 -2.345167000 0.000000000 O -2.788527000 -0.274485000 0.000000000 H -2.622911000 -1.219083000 0.000000000 H -1.901510000 0.097911000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.27 |