23 ethene dimerFrom 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 -1.750000000 H 0.923961000 1.231956000 -1.750000000 H 0.923961000 -1.231956000 -1.750000000 H -0.923961000 -1.231956000 -1.750000000 C 0.000000000 0.667176000 -1.750000000 C -0.000000000 -0.667176000 -1.750000000 H -0.923961000 1.231956000 1.750000000 H 0.923961000 1.231956000 1.750000000 H 0.923961000 -1.231956000 1.750000000 H -0.923961000 -1.231956000 1.750000000 C 0.000000000 0.667176000 1.750000000 C -0.000000000 -0.667176000 1.750000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.934 | |
| core correlation/CBS ( ) | yes | -0.012 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.025 |