24 Benzene ... Benzene (pi-pi) (1.00)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 1.0) 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 1.949488213 1.110116294 3.600833554 H 2.594333337 1.976300037 3.664584272 C 2.495441339 -0.171034805 3.662353287 H 3.563648223 -0.299181855 3.775097506 C 1.663791859 -1.286634905 3.583702858 H 2.086873566 -2.280987340 3.633356521 C 0.287390298 -1.120999876 3.438986110 H -0.357712298 -1.986410120 3.371353478 C -0.258169573 0.159232871 3.375020282 H -1.324797607 0.287062084 3.251841521 C 0.573107377 1.274513633 3.457091226 H 0.149582495 2.268418667 3.404722296 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.74 |