06 MeOH ... MeNH2From 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 -0.706920192 0.045830367 0.006386104 H 0.265623615 0.071710143 0.001339293 C -1.076670667 -1.313915813 0.001614280 H -2.162923576 -1.363195770 0.005865424 H -0.723405945 -1.844651676 -0.887743498 H -0.716079778 -1.852820828 0.883079775 N 2.201272440 -0.036420873 -0.003338390 H 2.571891992 0.471355633 0.789794001 H 2.572015280 0.427917694 -0.822597224 C 2.679024376 -1.422454320 0.034122815 H 2.287139539 -1.956479597 -0.828068914 H 3.765735532 -1.529189488 0.037157310 H 2.286897975 -1.909184489 0.923754962 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -7.554 | |
| CCSD(T)/CBS(haTZ) | yes | -7.619 | |
| CCSD(T)/CBS(haD->TZ) | yes | -7.666 | |
| MP2/cc-pVTZ | yes | -6.862 | |
| MP2/aug-cc-pVDZ | yes | -6.869 | |
| MP2/CBS | yes | -7.727 | |
| MP2C/CBS | yes | -7.808 | |
| SCS-MP2/CBS | yes | -6.779 | |
| SCS-MI-MP2/CBS | yes | -7.33 | |
| DW-MP2/CBS | yes | -7.721 | |
| MP3/CBS | yes | -7.327 | |
| MP2.5/CBS | yes | -7.527 | |
| CCSD/CBS | yes | -7.087 | |
| SCS-CCSD/CBS | yes | -7.386 | |
| SCS-MI-CCSD/CBS | yes | -7.594 |