66 MeNH2 ... Pyridine (1.50)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 1.5) 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 3.510282612 -1.497346335 0.112150531 C 3.848718928 -0.685002270 -0.899561945 H 3.306051709 -0.829540251 -1.824943304 C 4.820048190 0.307131525 -0.799194941 H 5.044900630 0.931471812 -1.652045634 C 5.480888257 0.476672963 0.413069497 H 6.238742202 1.238910299 0.529453626 C 5.140755348 -0.358289562 1.472192450 H 5.623343754 -0.267827323 2.434893104 C 4.156973783 -1.323078570 1.273009069 H 3.870889453 -1.986826178 2.079619726 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.5 |