ethene ... ethyne (1.0)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ 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, S22, S26, S22x5 Structure:
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C 0.000000000 -0.667578000 -2.124659000 C 0.000000000 0.667578000 -2.124659000 H 0.923621000 -1.232253000 -2.126185000 H -0.923621000 -1.232253000 -2.126185000 H -0.923621000 1.232253000 -2.126185000 H 0.923621000 1.232253000 -2.126185000 C 0.000000000 0.000000000 2.900503000 C 0.000000000 0.000000000 1.693240000 H 0.000000000 0.000000000 0.627352000 H 0.000000000 0.000000000 3.963929000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.49 |