66 MeNH2 ... Pyridine (1.00)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 1.0) 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 2.358641048 -1.260256845 0.031331334 C 2.697077364 -0.447912780 -0.980381142 H 2.154410145 -0.592450761 -1.905762501 C 3.668406626 0.544221015 -0.880014138 H 3.893259066 1.168561302 -1.732864831 C 4.329246693 0.713762453 0.332250300 H 5.087100638 1.475999789 0.448634429 C 3.989113784 -0.121200072 1.391373253 H 4.471702190 -0.030737833 2.354073907 C 3.005332219 -1.085989080 1.192189872 H 2.719247889 -1.749736688 1.998800529 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.97 |