Ethene ethyne complexMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ 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 Structure:
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C 0.000000 -0.667578 -2.124659 C 0.000000 0.667578 -2.124659 H 0.923621 -1.232253 -2.126185 H -0.923621 -1.232253 -2.126185 H -0.923621 1.232253 -2.126185 H 0.923621 1.232253 -2.126185 C 0.000000 0.000000 2.900503 C 0.000000 0.000000 1.693240 H 0.000000 0.000000 0.627352 H 0.000000 0.000000 3.963929 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS | yes | -1.69 | |
CCSD(T)/CBS | yes | -1.53 |