ethene dimer (1.2)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-pVQZ (shifted along axis of monomer centers of mass to 1.2 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, longer, stack Structure:
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C 0.000000000 -0.471925000 0.471925000 C 0.000000000 0.471925000 -0.471925000 H 0.922986000 -0.872422000 0.872422000 H 0.922986000 0.872422000 -0.872422000 H -0.924197000 -0.870464000 0.870464000 H -0.924197000 0.870464000 -0.870464000 C 4.461866400 0.471925000 0.471925000 C 4.461866400 -0.471925000 -0.471925000 H 3.538880400 0.872422000 0.872422000 H 3.538880400 -0.872422000 -0.872422000 H 5.386063400 0.870464000 0.870464000 H 5.386063400 -0.870464000 -0.870464000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.81 |