ethene ... ethyne (1.5)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in 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: CCSD(T)/cc-pVQZ (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 0.000000000 -0.667578000 0.000000000 C 0.000000000 0.667578000 0.000000000 H -0.001526000 -1.232253000 -0.923621000 H -0.001526000 -1.232253000 0.923621000 H -0.001526000 1.232253000 0.923621000 H -0.001526000 1.232253000 -0.923621000 C 6.401167500 0.000000000 0.000000000 C 5.193904500 0.000000000 0.000000000 H 4.128016500 0.000000000 0.000000000 H 7.464593500 0.000000000 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.49 |