benzene ... water (1.5)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 (shifted along axis of monomer centers of mass to 1.5 original intermolecular distance) Tags: Complex, S22x5, shifted, longer Structure:
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C 0.068736158 1.392383840 -1.207543000 C 0.000000000 0.000000000 -1.207904000 C -0.034807303 -0.696435878 0.000000000 C 0.000000000 0.000000000 1.207904000 C 0.068736158 1.392383840 1.207543000 C 0.102581137 2.088313342 0.000000000 H 0.096477114 1.931999350 -2.144148000 H -0.022815407 -0.540397951 -2.144055000 H -0.086694943 -1.776497744 0.000000000 H -0.022815407 -0.540397951 2.144055000 H 0.096477114 1.931999350 2.144148000 H 0.153430751 3.168579194 0.000000000 O 4.655806363 0.124369730 0.000000000 H 4.746082606 1.079117991 0.000000000 H 3.701861862 0.000000000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.3 |