09 formaldehyde 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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C 0.000000000 0.601239800 -1.353839760 O 0.000000000 -0.593018140 -1.552090210 H 0.935422500 1.174276240 -1.265151320 H -0.935422500 1.174276240 -1.265151320 C 0.000000000 -0.602004760 1.552288660 O 0.000000000 0.592386380 1.355113280 H 0.000000000 -1.009379820 2.575246350 H 0.000000000 -1.320029060 0.716949970 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.554 | |
| core correlation/CBS ( ) | yes | -0.004 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.009 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | 0.075 |