25 Pyridine ... 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:
22
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 -0.923131712 -1.846283409 7.243214956 C -1.855609805 -0.885653954 7.317066114 H -2.858399052 -1.216608753 7.559258980 C -1.593606767 0.465414470 7.107686733 H -2.392164524 1.189919905 7.185957826 C -0.294179434 0.854655753 6.797418324 H -0.052194876 1.893654235 6.621547069 C 0.685379874 -0.128242402 6.714056860 H 1.707681113 0.118503343 6.465619880 C 0.322900154 -1.453380160 6.947249854 H 1.066760919 -2.238934794 6.890801257 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.24 |