30 Benzene ... EtheneFrom 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: dispersion pi-pi Structure:
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C 0.835517177 1.115166934 0.021401313 H 1.484323978 1.980608580 0.019534297 C 1.383274965 -0.166147213 0.023765306 H 2.457149016 -0.295204681 0.022771076 C 0.547554655 -1.281316320 0.021685625 H 0.972936101 -2.275804531 0.019778528 C -0.835523128 -1.115161590 0.021399074 H -1.484334187 -1.980606395 0.019530093 C -1.383283584 0.166154134 0.023757746 H -2.457156177 0.295209058 0.022757066 C -0.547565766 1.281323471 0.021680249 H -0.972942841 2.275805478 0.019768726 C 0.655780599 -0.116790479 3.530751741 H 1.047241375 -1.123909307 3.526283475 H 1.370854383 0.693273495 3.526250153 C -0.655775920 0.116792152 3.530760632 H -1.370847867 -0.693272366 3.526264544 H -1.047239029 1.123911050 3.526302434 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -1.432 | |
| CCSD(T)/CBS(haTZ) | yes | -1.388 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.364 | |
| MP2/cc-pVTZ | yes | -1.547 | |
| MP2/aug-cc-pVDZ | yes | -1.92 | |
| MP2/CBS | yes | -2.325 | |
| MP2C/CBS | yes | -1.438 | |
| SCS-MP2/CBS | yes | -1.279 | |
| SCS-MI-MP2/CBS | yes | -1.35 | |
| DW-MP2/CBS | yes | -1.428 | |
| MP3/CBS | yes | -1.084 | |
| MP2.5/CBS | yes | -1.705 | |
| CCSD/CBS | yes | -0.828 | |
| SCS-CCSD/CBS | yes | -1.492 | |
| SCS-MI-CCSD/CBS | yes | -1.48 |