27 Benzene ... Pyridine (pi-pi) (1.10)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 1.1) 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 -2.467707802 0.196050396 3.772405165 C -1.852821871 1.353718206 4.052469355 H -2.500425928 2.206889659 4.214981448 C -0.470606973 1.494565942 4.142640171 H -0.038758215 2.458216057 4.373856468 C 0.330344418 0.377586638 3.928426260 H 1.407913586 0.447970916 3.983260770 C -0.290207485 -0.831068400 3.634766683 H 0.285567025 -1.726690283 3.450691746 C -1.680721762 -0.869106283 3.569317265 H -2.189574687 -1.797559661 3.340474591 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.13 |