66 MeNH2 ... Pyridine (2.00)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 2.0) Tags: mixed Structure:
18
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 4.680225934 -1.738203624 0.194254098 C 5.018662250 -0.925859559 -0.817458378 H 4.475995031 -1.070397540 -1.742839737 C 5.989991512 0.066274236 -0.717091374 H 6.214843952 0.690614523 -1.569942067 C 6.650831579 0.235815674 0.495173064 H 7.408685524 0.998053010 0.611557193 C 6.310698670 -0.599146851 1.554296017 H 6.793287076 -0.508684612 2.516996671 C 5.326917105 -1.563935859 1.355112636 H 5.040832775 -2.227683467 2.161723293 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.49 |