05 MeOH ... 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 -0.636134928 -0.023282411 0.280599321 H 0.308097372 -0.047078748 0.076463691 C -1.152065407 -1.311287783 0.015259549 H -2.209945023 -1.296265392 0.263955863 H -1.056610240 -1.592670859 -1.036190606 H -0.674835746 -2.086272765 0.620511449 O 2.210419277 -0.122121771 -0.012102701 H 2.679208587 0.492262753 -0.581768655 C 2.719253203 0.034897167 1.309614623 H 2.165684123 -0.653299260 1.939745503 H 3.778249305 -0.215541732 1.366337764 H 2.566813565 1.045591220 1.687507169 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.757 | |
| CCSD(T)/CBS(haTZ) | yes | -5.811 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.851 | |
| MP2/cc-pVTZ | yes | -5.122 | |
| MP2/aug-cc-pVDZ | yes | -5.16 | |
| MP2/CBS | yes | -5.838 | |
| MP2C/CBS | yes | -5.826 | |
| SCS-MP2/CBS | yes | -5.15 | |
| SCS-MI-MP2/CBS | yes | -5.637 | |
| DW-MP2/CBS | yes | -5.837 | |
| MP3/CBS | yes | -5.625 | |
| MP2.5/CBS | yes | -5.732 | |
| CCSD/CBS | yes | -5.449 | |
| SCS-CCSD/CBS | yes | -5.622 | |
| SCS-MI-CCSD/CBS | yes | -5.793 |