25 Pyridine ... Pyridine (pi-pi) (1.25)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 1.25) 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 -0.619655082 -1.588776694 4.594225943 C -1.552133175 -0.628147239 4.668077101 H -2.554922422 -0.959102038 4.910269967 C -1.290130137 0.722921185 4.458697720 H -2.088687894 1.447426620 4.536968813 C 0.009297196 1.112162468 4.148429311 H 0.251281754 2.151160950 3.972558056 C 0.988856504 0.129264313 4.065067847 H 2.011157743 0.376010058 3.816630867 C 0.626376784 -1.195873445 4.298260841 H 1.370237549 -1.981428079 4.241812244 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.36 |