24 Benzene ... Benzene (pi-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: dispersion pi-pi Structure:
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C 0.712645325 1.120995701 0.060540783 H 1.357841649 1.986399167 0.127737169 C 1.258235731 -0.159251901 0.124233518 H 2.324954277 -0.287099878 0.246743035 C 0.426884963 -1.274526662 0.042650428 H 0.850444649 -2.268432680 0.094749952 C -0.949577845 -1.110074058 -0.100313595 H -1.594455696 -1.976273703 -0.163713480 C -1.495525640 0.171050561 -0.161546018 H -2.563782791 0.299221149 -0.273703115 C -0.663827601 1.286642887 -0.083401433 H -1.086900697 2.281000204 -0.132886135 C 1.987760455 1.109757200 3.710319581 H 2.632605579 1.975940943 3.774070299 C 2.533713581 -0.171393899 3.771839314 H 3.601920465 -0.299540949 3.884583533 C 1.702064101 -1.286993999 3.693188885 H 2.125145808 -2.281346434 3.742842548 C 0.325662540 -1.121358970 3.548472137 H -0.319440056 -1.986769214 3.480839505 C -0.219897331 0.158873777 3.484506309 H -1.286525365 0.286702990 3.361327548 C 0.611379619 1.274154539 3.566577253 H 0.187854737 2.268059573 3.514208323 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.822 | |
| CCSD(T)/CBS(haTZ) | yes | -2.758 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.724 | |
| MP2/cc-pVTZ | yes | -3.678 | |
| MP2/aug-cc-pVDZ | yes | -4.164 | |
| MP2/CBS | yes | -4.703 | |
| MP2C/CBS | yes | -2.781 | |
| SCS-MP2/CBS | yes | -2.905 | |
| SCS-MI-MP2/CBS | yes | -3.129 | |
| DW-MP2/CBS | yes | -3.252 | |
| MP3/CBS | yes | -1.725 | |
| MP2.5/CBS | yes | -3.214 | |
| CCSD/CBS | yes | -1.762 | |
| SCS-CCSD/CBS | yes | -2.794 | |
| SCS-MI-CCSD/CBS | yes | -2.789 |