02 Water ... MeOHFrom 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 -0.525329794 -0.050971084 -0.314516861 H -0.942006633 0.747901631 0.011252816 H 0.403696525 0.059785981 -0.073568368 O 2.316633291 0.045500849 0.071858389 H 2.684616115 -0.526576554 0.749386716 C 2.781638362 -0.426129067 -1.190300721 H 2.350821267 0.224964624 -1.943414753 H 3.867602049 -0.375336206 -1.264612649 H 2.453295744 -1.445998564 -1.389381355 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.592 | |
| CCSD(T)/CBS(haTZ) | yes | -5.653 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.701 | |
| MP2/cc-pVTZ | yes | -4.849 | |
| MP2/aug-cc-pVDZ | yes | -5.016 | |
| MP2/CBS | yes | -5.694 | |
| MP2C/CBS | yes | -5.678 | |
| SCS-MP2/CBS | yes | -5.095 | |
| SCS-MI-MP2/CBS | yes | -5.53 | |
| DW-MP2/CBS | yes | -5.694 | |
| MP3/CBS | yes | -5.493 | |
| MP2.5/CBS | yes | -5.593 | |
| CCSD/CBS | yes | -5.351 | |
| SCS-CCSD/CBS | yes | -5.468 | |
| SCS-MI-CCSD/CBS | yes | -5.631 |