27 Benzene ... Pyridine (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 0.818746988 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 -2.420515248 0.172950317 3.600740192 C -1.805629317 1.330618127 3.880804382 H -2.453233374 2.183789580 4.043316475 C -0.423414419 1.471465863 3.970975198 H 0.008434339 2.435115978 4.202191495 C 0.377536972 0.354486559 3.756761287 H 1.455106140 0.424870837 3.811595797 C -0.243014931 -0.854168479 3.463101710 H 0.332759579 -1.749790362 3.279026773 C -1.633529208 -0.892206362 3.397652292 H -2.142382133 -1.820659740 3.168809618 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.4 |