25 Pyridine ... Pyridine (pi-pi) (0.95)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 0.95) 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 -0.503640822 -1.490335997 3.581559828 C -1.436118915 -0.529706542 3.655410986 H -2.438908162 -0.860661341 3.897603852 C -1.174115877 0.821361882 3.446031605 H -1.972673634 1.545867317 3.524302698 C 0.125311456 1.210603165 3.135763196 H 0.367296014 2.249601647 2.959891941 C 1.104870764 0.227705010 3.052401732 H 2.127172003 0.474450755 2.803964752 C 0.742391044 -1.097432748 3.285594726 H 1.486251809 -1.882987382 3.229146129 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.17 |