25 Pyridine ... Pyridine (pi-pi) (1.10)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 1.1) 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 -0.562006919 -1.539860937 4.091026244 C -1.494485012 -0.579231482 4.164877402 H -2.497274259 -0.910186281 4.407070268 C -1.232481974 0.771836942 3.955498021 H -2.031039731 1.496342377 4.033769114 C 0.066945359 1.161078225 3.645229612 H 0.308929917 2.200076707 3.469358357 C 1.046504667 0.178180070 3.561868148 H 2.068805906 0.424925815 3.313431168 C 0.684024947 -1.146957688 3.795061142 H 1.427885712 -1.932512322 3.738612545 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.58 |