66 MeNH2 ... Pyridine (0.90)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 0.9) 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 2.128429994 -1.212863087 0.015175723 C 2.466866310 -0.400519022 -0.996536753 H 1.924199091 -0.545057003 -1.921918112 C 3.438195572 0.591614773 -0.896169749 H 3.663048012 1.215955060 -1.749020442 C 4.099035639 0.761156211 0.316094689 H 4.856889584 1.523393547 0.432478818 C 3.758902730 -0.073806314 1.375217642 H 4.241491136 0.016655925 2.337918296 C 2.775121165 -1.038595322 1.176034261 H 2.489036835 -1.702342930 1.982644918 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.45 |