66 MeNH2 ... Pyridine (0.95)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 0.95) 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 2.243584379 -1.236570024 0.023256957 C 2.582020695 -0.424225959 -0.988455519 H 2.039353476 -0.568763940 -1.913836878 C 3.553349957 0.567907836 -0.888088515 H 3.778202397 1.192248123 -1.740939208 C 4.214190024 0.737449274 0.324175923 H 4.972043969 1.499686610 0.440560052 C 3.874057115 -0.097513251 1.383298876 H 4.356645521 -0.007051012 2.345999530 C 2.890275550 -1.062302259 1.184115495 H 2.604191220 -1.726049867 1.990726152 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.88 |