51 Ethyne ... Ethyne (TS)From 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 T-shape Structure:
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C -0.601729956 -0.028570118 0.384934916 H -1.663735430 -0.028526566 0.379014311 C 0.610109174 -0.028663644 0.388163788 H 1.672135444 -0.028793082 0.387967520 C -0.007359978 0.100337388 4.142811897 H -0.003965598 0.066602336 3.079515015 C -0.011296401 0.138627411 5.354277280 H -0.014562633 0.172003292 6.415188698 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -1.524 | |
| CCSD(T)/CBS(haTZ) | yes | -1.536 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.539 | |
| MP2/cc-pVTZ | yes | -1.384 | |
| MP2/aug-cc-pVDZ | yes | -1.345 | |
| MP2/CBS | yes | -1.661 | |
| MP2C/CBS | yes | -1.591 | |
| SCS-MP2/CBS | yes | -1.34 | |
| SCS-MI-MP2/CBS | yes | -1.539 | |
| DW-MP2/CBS | yes | -1.623 | |
| MP3/CBS | yes | -1.517 | |
| MP2.5/CBS | yes | -1.589 | |
| CCSD/CBS | yes | -1.371 | |
| SCS-CCSD/CBS | yes | -1.449 | |
| SCS-MI-CCSD/CBS | yes | -1.531 |