Ethene dimerMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: CCSD(T)/cc-pVQZ Tags: Complex,S22, S26,stack,dispersion bonded Structure:
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C -0.471925 -0.471925 -1.859111 C 0.471925 0.471925 -1.859111 H -0.872422 -0.872422 -0.936125 H 0.872422 0.872422 -0.936125 H -0.870464 -0.870464 -2.783308 H 0.870464 0.870464 -2.783308 C -0.471925 0.471925 1.859111 C 0.471925 -0.471925 1.859111 H -0.872422 0.872422 0.936125 H 0.872422 -0.872422 0.936125 H -0.870464 0.870464 2.783308 H 0.870464 -0.870464 2.783308 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS | yes | -1.62 | |
CCSD(T)/CBS | yes | -1.51 |