50 Benzene ... Ethyne (CH-pi)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 0.836611945 1.114856004 0.231007899 H 1.485452496 1.979680492 0.214704905 C 1.384187808 -0.166965327 0.260056882 H 2.457684188 -0.296287533 0.266059770 C 0.547479343 -1.281846518 0.286930509 H 0.971917839 -2.275979177 0.313876700 C -0.836667095 -1.115003650 0.284562794 H -1.485553528 -1.979568513 0.309697837 C -1.384162741 0.166850149 0.255605400 H -2.457644693 0.296459269 0.258540553 C -0.547498329 1.281748263 0.228977433 H -0.972141239 2.276001368 0.211160926 C 0.005854661 0.075150174 3.779451548 H 0.002845527 0.057594626 2.715376043 C 0.009515108 0.094731028 4.991827721 H 0.012627516 0.111903956 6.053024732 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.867 | |
| CCSD(T)/CBS(haTZ) | yes | -2.86 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.857 | |
| MP2/cc-pVTZ | yes | -2.99 | |
| MP2/aug-cc-pVDZ | yes | -2.914 | |
| MP2/CBS | yes | -3.463 | |
| MP2C/CBS | yes | -2.958 | |
| SCS-MP2/CBS | yes | -2.648 | |
| SCS-MI-MP2/CBS | yes | -3.022 | |
| DW-MP2/CBS | yes | -3.168 | |
| MP3/CBS | yes | -2.599 | |
| MP2.5/CBS | yes | -3.031 | |
| CCSD/CBS | yes | -2.493 | |
| SCS-CCSD/CBS | yes | -2.781 | |
| SCS-MI-CCSD/CBS | yes | -2.904 |