66 MeNH2 ... Pyridine (1.25)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 1.25) 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 2.934510688 -1.378811648 0.071744361 C 3.272947004 -0.566467583 -0.939968115 H 2.730279785 -0.711005564 -1.865349474 C 4.244276266 0.425666212 -0.839601111 H 4.469128706 1.050006499 -1.692451804 C 4.905116333 0.595207650 0.372663327 H 5.662970278 1.357444986 0.489047456 C 4.564983424 -0.239754875 1.431786280 H 5.047571830 -0.149292636 2.394486934 C 3.581201859 -1.204543883 1.232602899 H 3.295117529 -1.868291491 2.039213556 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.71 |