22 ethene ... ethyneFrom Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further correctionsDataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 Optimization level: CCSD(T)/CBS (Non-equilibrium geometry built from CCSD(T)/CBS optimized monomers) Tags: stack, nonequilibrium Structure:
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H -0.923961000 1.231956000 -1.684781230 H 0.923961000 1.231956000 -1.684781230 H 0.923961000 -1.231956000 -1.684781230 H -0.923961000 -1.231956000 -1.684781230 C 0.000000000 0.667176000 -1.684781230 C 0.000000000 -0.667176000 -1.684781230 H -0.000000000 -1.667865000 1.815218770 H -0.000000000 1.667865000 1.815218770 C -0.000000000 -0.603397000 1.815218770 C -0.000000000 0.603397000 1.815218770 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | 0.821 | |
core correlation/CBS ( ) | yes | -0.011 | |
relativity/aug-cc-pVQZ-DK | yes | 0.001 | |
CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.027 |