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Ethene dimer

MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ 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,stack,dispersion bonded


Structure:

12

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
    

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Energies:

method counterpoise corrected remark value
MP2/CBS yes -1.62
CCSD(T)/CBS yes -1.51