54 Benzene ... Water (OH-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 0.780147171 -0.609914733 -1.207556891 H 0.896191595 -1.137639594 -2.144144625 C 0.477942753 0.750993631 -1.207895407 H 0.356964231 1.278167803 -2.144054074 C 0.327289279 1.431867868 -0.000000000 H 0.091465028 2.487139215 0.000000000 C 0.477942754 0.750993631 1.207895407 H 0.356964231 1.278167803 2.144054074 C 0.780147171 -0.609914733 1.207556891 H 0.896191595 -1.137639594 2.144144625 C 0.931648311 -1.289981342 0.000000000 H 1.168485730 -2.345213690 -0.000000000 O -2.743831210 -0.269262567 0.000000000 H -2.579027215 -1.213984095 0.000000000 H -1.856530267 0.102327758 0.000000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.277 | |
| CCSD(T)/CBS(haTZ) | yes | -3.277 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.288 | |
| MP2/cc-pVTZ | yes | -2.912 | |
| MP2/aug-cc-pVDZ | yes | -2.952 | |
| MP2/CBS | yes | -3.567 | |
| MP2C/CBS | yes | -3.257 | |
| SCS-MP2/CBS | yes | -2.88 | |
| SCS-MI-MP2/CBS | yes | -3.164 | |
| DW-MP2/CBS | yes | -3.423 | |
| MP3/CBS | yes | -3.057 | |
| MP2.5/CBS | yes | -3.312 | |
| CCSD/CBS | yes | -2.947 | |
| SCS-CCSD/CBS | yes | -3.208 | |
| SCS-MI-CCSD/CBS | yes | -3.304 |