methane dimer (1.5)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ 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: CCSD(T)/cc-pVTZ (shifted along axis of monomer centers of mass to 1.5 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer Structure:
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C 0.000000000 0.000000000 0.000000000 H 0.364514644 0.513239461 -0.888512354 H 0.364514644 0.513105641 0.888589641 H 0.364215723 -1.026226426 -0.000077278 H -1.089122980 0.000311014 0.000000023 C 5.577483016 0.000000000 0.000000000 H 6.666605995 -0.000311014 -0.000000023 H 5.212968371 -0.513105641 -0.888589641 H 5.212968371 -0.513239461 0.888512354 H 5.213267292 1.026226426 0.000077278 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.06 |