25 Pyridine ... Pyridine (pi-pi) (1.05)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 1.05) 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 -0.542647973 -1.523434437 3.922045729 C -1.475126066 -0.562804982 3.995896887 H -2.477915313 -0.893759781 4.238089753 C -1.213123028 0.788263442 3.786517506 H -2.011680785 1.512768877 3.864788599 C 0.086304305 1.177504725 3.476249097 H 0.328288863 2.216503207 3.300377842 C 1.065863613 0.194606570 3.392887633 H 2.088164852 0.441352315 3.144450653 C 0.703383893 -1.130531188 3.626080627 H 1.447244658 -1.916085822 3.569632030 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.86 |