ethene dimer (0.9)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 0.9 original intermolecular distance) Tags: Complex, S22x5, dispersion bonded, shifted, shorter, 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 3.346399800 0.471925000 0.471925000 C 3.346399800 -0.471925000 -0.471925000 H 2.423413800 0.872422000 0.872422000 H 2.423413800 -0.872422000 -0.872422000 H 4.270596800 0.870464000 0.870464000 H 4.270596800 -0.870464000 -0.870464000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.68 |