01 Water ... WaterFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: h-bond Structure:
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O -0.702196054 -0.056060256 0.009942262 H -1.022193224 0.846775782 -0.011488714 H 0.257521062 0.042121496 0.005218999 O 2.220871067 0.026716792 0.000620476 H 2.597492682 -0.411663274 0.766744858 H 2.593135384 -0.449496183 -0.744782026 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.918 | |
| CCSD(T)/CBS(haTZ) | yes | -4.966 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.011 | |
| MP2/cc-pVTZ | yes | -4.466 | |
| MP2/aug-cc-pVDZ | yes | -4.386 | |
| MP2/CBS | yes | -4.955 | |
| MP2C/CBS | yes | -4.965 | |
| SCS-MP2/CBS | yes | -4.508 | |
| SCS-MI-MP2/CBS | yes | -4.906 | |
| DW-MP2/CBS | yes | -4.955 | |
| MP3/CBS | yes | -4.898 | |
| MP2.5/CBS | yes | -4.926 | |
| CCSD/CBS | yes | -4.751 | |
| SCS-CCSD/CBS | yes | -4.791 | |
| SCS-MI-CCSD/CBS | yes | -4.938 |