02 water 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, OH-O Structure:
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O -0.066999140 0.000000000 1.494354740 H 0.815734270 0.000000000 1.865866390 H 0.068855100 0.000000000 0.539142770 O 0.062547750 0.000000000 -1.422632080 H -0.406965400 -0.760178410 -1.771744500 H -0.406965400 0.760178410 -1.771744500 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.006 | |
| core correlation/CBS ( ) | yes | -0.032 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.013 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | 0.012 |