27 Benzene ... Pyridine (pi-pi) (1.50)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 1.5) 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 -2.856616667 0.386415719 5.187078109 C -2.241730736 1.544083529 5.467142299 H -2.889334793 2.397254982 5.629654392 C -0.859515838 1.684931265 5.557313115 H -0.427667080 2.648581380 5.788529412 C -0.058564447 0.567951961 5.343099204 H 1.019004721 0.638336239 5.397933714 C -0.679116350 -0.640703077 5.049439627 H -0.103341840 -1.536324960 4.865364690 C -2.069630627 -0.678740960 4.983990209 H -2.578483552 -1.607194338 4.755147535 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.72 |