24 Benzene ... Benzene (pi-pi) (0.90)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.9) Tags: dispersion 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 1.827507552 1.111260792 3.251881490 H 2.472352676 1.977444535 3.315632208 C 2.373460678 -0.169890307 3.313401223 H 3.441667562 -0.298037357 3.426145442 C 1.541811198 -1.285490407 3.234750794 H 1.964892905 -2.279842842 3.284404457 C 0.165409637 -1.119855378 3.090034046 H -0.479692959 -1.985265622 3.022401414 C -0.380150234 0.160377369 3.026068218 H -1.446778268 0.288206582 2.902889457 C 0.451126716 1.275658131 3.108139162 H 0.027601834 2.269563165 3.055770232 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.23 |