24 Benzene ... Benzene (pi-pi) (2.00)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 2.0) 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 3.187645404 1.098499142 7.142849992 H 3.832490528 1.964682885 7.206600710 C 3.733598530 -0.182651957 7.204369725 H 4.801805414 -0.310799007 7.317113944 C 2.901949050 -1.298252057 7.125719296 H 3.325030757 -2.292604492 7.175372959 C 1.525547489 -1.132617028 6.981002548 H 0.880444893 -1.998027272 6.913369916 C 0.979987618 0.147615719 6.917036720 H -0.086640416 0.275444932 6.793857959 C 1.811264568 1.262896481 6.999107664 H 1.387739686 2.256801515 6.946738734 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.06 |