25 Pyridine ... Pyridine (pi-pi) (0.90)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 0.9) 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 -0.483956489 -1.473633399 3.409739079 C -1.416434582 -0.513003944 3.483590237 H -2.419223829 -0.843958743 3.725783103 C -1.154431544 0.838064480 3.274210856 H -1.952989301 1.562569915 3.352481949 C 0.144995789 1.227305763 2.963942447 H 0.386980347 2.266304245 2.788071192 C 1.124555097 0.244407608 2.880580983 H 2.146856336 0.491153353 2.632144003 C 0.762075377 -1.080730150 3.113773977 H 1.505936142 -1.866284784 3.057325380 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.32 |