27 Benzene ... Pyridine (pi-pi) (0.95)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 0.95) 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 -2.324713460 0.126056713 3.252257014 C -1.709827529 1.283724523 3.532321204 H -2.357431586 2.136895976 3.694833297 C -0.327612631 1.424572259 3.622492020 H 0.104236127 2.388222374 3.853708317 C 0.473338760 0.307592955 3.408278109 H 1.550907928 0.377977233 3.463112619 C -0.147213143 -0.901062083 3.114618532 H 0.428561367 -1.796683966 2.930543595 C -1.537727420 -0.939099966 3.049169114 H -2.046580345 -1.867553344 2.820326440 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.69 |