14 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 (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ) Tags: mixed Structure:
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H 0.924445100 -1.231722210 -1.906193130 H -0.924445100 -1.231722210 -1.906193130 H -0.924445100 1.231722210 -1.906193130 H 0.924445100 1.231722210 -1.906193130 C 0.000000000 0.667287780 -1.905565200 C 0.000000000 -0.667287780 -1.905565200 H -0.000000000 1.233449480 2.829317920 H 0.000000000 1.225471480 0.977761990 H -0.000000000 -1.225471480 0.977761990 H -0.000000000 -1.233449480 2.829317920 C -0.000000000 -0.667116980 1.906010420 C -0.000000000 0.667116980 1.906010420 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.09 | |
| core correlation/CBS ( ) | yes | -0.003 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.016 |