63 Benzene ... AcOHFrom 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: mixed Structure:
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C 0.606784959 1.330421848 0.316434508 H 1.246498457 2.202264343 0.330352311 C 1.118084657 0.087248862 0.685116522 H 2.150057527 -0.003886783 0.993758239 C 0.292902289 -1.036087368 0.669107267 H 0.688496859 -2.000961486 0.955377972 C -1.042831736 -0.916711123 0.288189637 H -1.682709560 -1.788488247 0.279349028 C -1.553588379 0.327348987 -0.079943171 H -2.589234948 0.420289081 -0.377346195 C -0.728041637 1.450843156 -0.066848338 H -1.123623792 2.415658650 -0.353861434 C 0.418986880 -0.271678839 4.024976966 O 1.614479554 -0.107728093 4.101492743 O -0.160514792 -1.483083800 4.224415323 H 0.573936066 -2.084192294 4.417453438 C -0.602897348 0.772252678 3.704295786 H -0.124602928 1.743199030 3.657473015 H -1.055697450 0.539056490 2.741587739 H -1.387748362 0.766716178 4.456795266 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.801 | |
| CCSD(T)/CBS(haTZ) | yes | -3.76 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.747 | |
| MP2/cc-pVTZ | yes | -3.597 | |
| MP2/aug-cc-pVDZ | yes | -3.865 | |
| MP2/CBS | yes | -4.556 | |
| MP2C/CBS | yes | -3.747 | |
| SCS-MP2/CBS | yes | -3.211 | |
| SCS-MI-MP2/CBS | yes | -3.64 | |
| DW-MP2/CBS | yes | -3.713 | |
| MP3/CBS | yes | -3.167 | |
| MP2.5/CBS | yes | -3.861 | |
| CCSD/CBS | yes | -3.097 | |
| SCS-CCSD/CBS | yes | -3.772 | |
| SCS-MI-CCSD/CBS | yes | -3.873 |