11 formaldehyde ... 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: mixed Structure:
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C 0.000000000 -0.597970890 1.477428640 C 0.000000000 0.421311960 2.339578480 O 0.000000000 -0.518773340 -1.828456790 C 0.000000000 0.686162200 -1.737094120 H 0.921133510 -1.029571020 1.106535160 H -0.921133510 -1.029571020 1.106535160 H 0.000000000 1.330774740 -2.631863550 H 0.000000000 1.189028070 -0.756454980 H -0.923938150 0.851248260 2.706946330 H 0.923938150 0.851248260 2.706946330 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.621 | |
| core correlation/CBS ( ) | yes | -0.006 | |
| relativity/aug-cc-pVQZ-DK | yes | 0 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.002 |