04 HF 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: 1 h-bond, FH-F Structure:
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H 0.000000000 0.802679820 1.695293290 F 0.000000000 -0.045966660 1.340348180 H 0.000000000 -0.120407870 -0.490828400 F 0.000000000 0.009769450 -1.404249780 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.581 | |
| core correlation/CBS ( ) | yes | -0.025 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.017 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | 0.017 |