15 methane ... etheneFrom 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: dispersion Structure:
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C 0.000000000 0.646343850 -1.608498150 C 0.000000000 -0.679143550 -1.453816750 H -0.923999610 -1.240162230 -1.387848830 H 0.923999610 -1.240162230 -1.387848830 H 0.924036070 1.207376020 -1.673572850 H -0.924036070 1.207376020 -1.673572850 H 0.000000000 0.082954110 1.590167110 C 0.000000000 0.028715090 2.677117850 H 0.888254590 0.522619900 3.066640290 H -0.888254590 0.522619900 3.066640290 H 0.000000000 -1.013948000 2.989552270 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.502 | |
| core correlation/CBS ( ) | yes | -0.003 | |
| relativity/aug-cc-pVQZ-DK | yes | 0 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.007 |