25 Pyridine ... Pyridine (pi-pi) (1.50)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 1.5) 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 -0.722416818 -1.675972327 5.491213331 C -1.654894911 -0.715342872 5.565064489 H -2.657684158 -1.046297671 5.807257355 C -1.392891873 0.635725552 5.355685108 H -2.191449630 1.360230987 5.433956201 C -0.093464540 1.024966835 5.045416699 H 0.148520018 2.063965317 4.869545444 C 0.886094768 0.042068680 4.962055235 H 1.908396007 0.288814425 4.713618255 C 0.523615048 -1.283069078 5.195248229 H 1.267475813 -2.068623712 5.138799632 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.96 |