benzene ... methane (2.0)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 (shifted along axis of monomer centers of mass to 2.0 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer Structure:
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C 0.000011002 0.036291078 -1.393218002 C -0.000011075 -1.188401879 -0.728035925 C 0.000010922 -1.224707791 0.665180078 C -0.000011002 -0.036296745 1.393204002 C 0.000011075 1.188416213 0.728037925 C -0.000010922 1.224699125 -0.665168078 H 0.001567004 0.064448010 -2.474274004 H 0.001550866 -2.110540915 -1.292958866 H 0.001566862 -2.175007759 1.181323138 H 0.001550996 -0.064464677 2.474261004 H 0.001567134 2.110560249 1.292950866 H 0.001551138 2.175006092 -1.181303138 C 6.345871000 -0.000000069 0.000000000 H 6.709629053 0.838173871 -0.586878053 H 6.709629006 0.089163973 1.019318994 H 5.259922000 0.000000000 0.000000000 H 6.709628941 -0.927338119 -0.432440941 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.12 |