66 MeNH2 ... Pyridine (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: mixed Structure:
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N -0.541059198 0.029576202 -0.208995077 H 0.055553351 -0.786118099 -0.130293346 H -1.469669404 -0.274708452 0.053143382 C -0.078799266 1.042390365 0.738458862 H -0.720152936 1.919413767 0.671980262 H -0.050758189 0.723822930 1.785514529 H 0.926430724 1.356603792 0.461999188 N 2.473893148 -1.283983899 0.039419425 C 2.812329464 -0.471639834 -0.972293051 H 2.269662245 -0.616177815 -1.897674410 C 3.783658726 0.520493961 -0.871926047 H 4.008511166 1.144834248 -1.724776740 C 4.444498793 0.690035399 0.340338391 H 5.202352738 1.452272735 0.456722520 C 4.104365884 -0.144927126 1.399461344 H 4.586954290 -0.054464887 2.362161998 C 3.120584319 -1.109716134 1.200277963 H 2.834499989 -1.773463742 2.006888620 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.85 |