59 Ethyne ... Water (CH-O)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 Structure:
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C -1.006867219 -0.030568213 -0.024772854 H 0.059003329 -0.060939737 -0.049365618 C -2.218743796 0.003173470 0.002599196 H -3.279277302 0.033524906 0.027200480 O 2.263904602 -0.145570055 -0.115470815 H 2.834261017 -0.735339436 0.381556111 H 2.835900444 0.205417967 -0.800842969 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.85 | |
| CCSD(T)/CBS(haTZ) | yes | -2.899 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.927 | |
| MP2/cc-pVTZ | yes | -2.761 | |
| MP2/aug-cc-pVDZ | yes | -2.529 | |
| MP2/CBS | yes | -2.873 | |
| MP2C/CBS | yes | -2.863 | |
| SCS-MP2/CBS | yes | -2.553 | |
| SCS-MI-MP2/CBS | yes | -2.939 | |
| DW-MP2/CBS | yes | -2.873 | |
| MP3/CBS | yes | -2.878 | |
| MP2.5/CBS | yes | -2.876 | |
| CCSD/CBS | yes | -2.731 | |
| SCS-CCSD/CBS | yes | -2.705 | |
| SCS-MI-CCSD/CBS | yes | -2.851 |