66 MeNH2 ... Pyridine (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: 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 2.589047533 -1.307690836 0.047500659 C 2.927483849 -0.495346771 -0.964211817 H 2.384816630 -0.639884752 -1.889593176 C 3.898813111 0.496787024 -0.863844813 H 4.123665551 1.121127311 -1.716695506 C 4.559653178 0.666328462 0.348419625 H 5.317507123 1.428565798 0.464803754 C 4.219520269 -0.168634063 1.407542578 H 4.702108675 -0.078171824 2.370243232 C 3.235738704 -1.133423071 1.208359197 H 2.949654374 -1.797170679 2.014969854 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.62 |