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Ethene ethyne complex

MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVTZ basis set

From 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:

10

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
    

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Energies:

method counterpoise corrected remark value
MP2/CBS yes -1.69
CCSD(T)/CBS yes -1.53