18 Water ... Pyridine (0.90)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 0.9) Tags: h-bond Structure:
14
O -0.552831024 -0.101697490 -0.000498788 H -0.871759633 0.801792198 0.000144400 H 0.412659497 -0.001832248 -0.000251810 N 2.206445648 0.088672301 0.000114613 C 2.902352287 0.054701509 1.144862459 H 2.317679736 0.078312451 2.055730487 C 4.291375879 -0.010480923 1.194858523 H 4.797282260 -0.035335078 2.149187645 C 5.002539024 -0.043606721 -0.000052623 H 6.082378975 -0.095380274 -0.000133051 C 4.291230726 -0.010547578 -1.194853920 H 4.797027673 -0.035420605 -2.149252521 C 2.902200712 0.054647413 -1.144707660 H 2.317431829 0.078248068 -2.055500213 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.39 |