24 Benzene ... Benzene (pi-pi) (0.95)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 0.95) Tags: dispersion Structure:
24
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 1.888804707 1.110685664 3.427235262 H 2.533649831 1.976869407 3.490985980 C 2.434757833 -0.170465435 3.488754995 H 3.502964717 -0.298612485 3.601499214 C 1.603108353 -1.286065535 3.410104566 H 2.026190060 -2.280417970 3.459758229 C 0.226706792 -1.120430506 3.265387818 H -0.418395804 -1.985840750 3.197755186 C -0.318853079 0.159802241 3.201421990 H -1.385481113 0.287631454 3.078243229 C 0.512423871 1.275083003 3.283492934 H 0.088898989 2.268988037 3.231124004 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.07 |