27 Benzene ... Pyridine (pi-pi) (2.00)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 2.0) 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 -3.338673774 0.622375772 6.940581839 C -2.723787843 1.780043582 7.220646029 H -3.371391900 2.633215035 7.383158122 C -1.341572945 1.920891318 7.310816845 H -0.909724187 2.884541433 7.542033142 C -0.540621554 0.803912014 7.096602934 H 0.536947614 0.874296292 7.151437444 C -1.161173457 -0.404743024 6.802943357 H -0.585398947 -1.300364907 6.618868420 C -2.551687734 -0.442780907 6.737493939 H -3.060540659 -1.371234285 6.508651265 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.15 |