benzene ... methane (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) 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, S22x5, S22, S26, dispersion bonded Structure:
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C 1.393218000 0.036291000 -0.633280000 C 0.728036000 -1.188402000 -0.633302000 C -0.665180000 -1.224708000 -0.633280000 C -1.393204000 -0.036297000 -0.633302000 C -0.728038000 1.188416000 -0.633280000 C 0.665168000 1.224699000 -0.633302000 H 2.474274000 0.064448000 -0.631724000 H 1.292959000 -2.110541000 -0.631740000 H -1.181323000 -2.175008000 -0.631724000 H -2.474261000 -0.064465000 -0.631740000 H -1.292951000 2.110560000 -0.631724000 H 1.181303000 2.175006000 -0.631740000 C 0.000000000 0.000000000 3.082619000 H 0.586878000 0.838174000 3.446377000 H -1.019319000 0.089164000 3.446377000 H 0.000000000 0.000000000 1.996670000 H 0.432441000 -0.927338000 3.446377000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.5 |