25 Pyridine ... Pyridine (pi-pi) (1.00)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 1.0) Tags: dispersion Structure:
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N 1.572481449 0.254549158 -0.256481315 C 0.969359901 -0.903160318 0.044526135 H 1.613638914 -1.772181205 0.102345198 C -0.398158115 -1.028819113 0.280960430 H -0.818424770 -1.991737105 0.533563638 C -1.195805250 0.106557792 0.195397324 H -2.260689643 0.049538649 0.373442796 C -0.587128291 1.317412387 -0.120105440 H -1.161812234 2.229500027 -0.200462573 C 0.788547332 1.339705671 -0.332240527 H 1.288432016 2.268794361 -0.578526896 N -0.523186614 -1.506921039 3.752171281 C -1.455664707 -0.546291584 3.826022439 H -2.458453954 -0.877246383 4.068215305 C -1.193661669 0.804776840 3.616643058 H -1.992219426 1.529282275 3.694914151 C 0.105765664 1.194018123 3.306374649 H 0.347750222 2.233016605 3.130503394 C 1.085324972 0.211119968 3.223013185 H 2.107626211 0.457865713 2.974576205 C 0.722845252 -1.114017790 3.456206179 H 1.466706017 -1.899572424 3.399757582 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.83 |