27 Benzene ... Pyridine (pi-pi) (1.00)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 1.0) Tags: dispersion Structure:
23
C 0.818746988 0.864172340 0.188286116 H 1.466113611 1.716667667 0.344721407 C 1.368997119 -0.390523941 -0.066698182 H 2.443036367 -0.511861940 -0.110574439 C 0.534378602 -1.488493196 -0.271888037 H 0.960848252 -2.461564217 -0.475507491 C -0.849115613 -1.330507345 -0.219896434 H -1.497069424 -2.181860285 -0.379553211 C -1.399485456 -0.076030202 0.040434165 H -2.472686669 0.044907778 0.093382057 C -0.565292303 1.021403360 0.242279208 H -0.992556673 1.993661308 0.446258168 N -2.372852862 0.149620261 3.427366186 C -1.757966931 1.307288071 3.707430376 H -2.405570988 2.160459524 3.869942469 C -0.375752033 1.448135807 3.797601192 H 0.056096725 2.411785922 4.028817489 C 0.425199358 0.331156503 3.583387281 H 1.502768526 0.401540781 3.638221791 C -0.195352545 -0.877498535 3.289727704 H 0.380421965 -1.773120418 3.105652767 C -1.585866822 -0.915536418 3.224278286 H -2.094719747 -1.843989796 2.995435612 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.37 |