ethene dimer (1.0)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 Tags: Complex, S22x5, S22, S26, dispersion bonded, stack Structure:
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C -0.471925000 -0.471925000 -1.859111000 C 0.471925000 0.471925000 -1.859111000 H -0.872422000 -0.872422000 -0.936125000 H 0.872422000 0.872422000 -0.936125000 H -0.870464000 -0.870464000 -2.783308000 H 0.870464000 0.870464000 -2.783308000 C -0.471925000 0.471925000 1.859111000 C 0.471925000 -0.471925000 1.859111000 H -0.872422000 0.872422000 0.936125000 H 0.872422000 -0.872422000 0.936125000 H -0.870464000 0.870464000 2.783308000 H 0.870464000 -0.870464000 2.783308000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.48 |