24 Benzene ... Benzene (pi-pi) (1.05)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 1.05) 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 2.009752970 1.109550853 3.773233926 H 2.654598094 1.975734596 3.836984644 C 2.555706096 -0.171600246 3.834753659 H 3.623912980 -0.299747296 3.947497878 C 1.724056616 -1.287200346 3.756103230 H 2.147138323 -2.281552781 3.805756893 C 0.347655055 -1.121565317 3.611386482 H -0.297447541 -1.986975561 3.543753850 C -0.197904816 0.158667430 3.547420654 H -1.264532850 0.286496643 3.424241893 C 0.633372134 1.273948192 3.629491598 H 0.209847252 2.267853226 3.577122668 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.8 |