24 Benzene ... Benzene (pi-pi) (1.25)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 1.25) 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 2.253699316 1.107261998 4.471095211 H 2.898544440 1.973445741 4.534845929 C 2.799652442 -0.173889101 4.532614944 H 3.867859326 -0.302036151 4.645359163 C 1.968002962 -1.289489201 4.453964515 H 2.391084669 -2.283841636 4.503618178 C 0.591601401 -1.123854172 4.309247767 H -0.053501195 -1.989264416 4.241615135 C 0.046041530 0.156378575 4.245281939 H -1.020586504 0.284207788 4.122103178 C 0.877318480 1.271659337 4.327352883 H 0.453793598 2.265564371 4.274983953 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.54 |