08 MeOH ... 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 -0.786562022 0.045168441 -0.007189119 H 0.177706774 0.012695896 -0.006835389 C -1.247990941 -1.290283536 0.001083621 H -2.334277443 -1.258897100 0.000221200 H -0.925965746 -1.849768096 -0.880445382 H -0.927027831 -1.838462882 0.890076520 O 2.128883141 -0.051336604 -0.004740935 H 2.568087280 0.336815595 -0.764613617 H 2.566767435 0.351267675 0.748348597 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.009 | |
| CCSD(T)/CBS(haTZ) | yes | -5.052 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.087 | |
| MP2/cc-pVTZ | yes | -4.66 | |
| MP2/aug-cc-pVDZ | yes | -4.463 | |
| MP2/CBS | yes | -5.031 | |
| MP2C/CBS | yes | -5.045 | |
| SCS-MP2/CBS | yes | -4.516 | |
| SCS-MI-MP2/CBS | yes | -4.954 | |
| DW-MP2/CBS | yes | -5.031 | |
| MP3/CBS | yes | -4.965 | |
| MP2.5/CBS | yes | -4.998 | |
| CCSD/CBS | yes | -4.792 | |
| SCS-CCSD/CBS | yes | -4.876 | |
| SCS-MI-CCSD/CBS | yes | -5.028 |