24 Benzene ... Benzene (pi-pi) (1.50)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 1.5) 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 2.573973280 1.104256991 5.387308154 H 3.218818404 1.970440734 5.451058872 C 3.119926406 -0.176894108 5.448827887 H 4.188133290 -0.305041158 5.561572106 C 2.288276926 -1.292494208 5.370177458 H 2.711358633 -2.286846643 5.419831121 C 0.911875365 -1.126859179 5.225460710 H 0.266772769 -1.992269423 5.157828078 C 0.366315494 0.153373568 5.161494882 H -0.700312540 0.281202781 5.038316121 C 1.197592444 1.268654330 5.243565826 H 0.774067562 2.262559364 5.191196896 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.49 |