18 Water ... Pyridine (1.10)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 1.1) 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 2.605042598 0.108783303 0.000196036 C 3.300949237 0.074812511 1.144943882 H 2.716276686 0.098423453 2.055811910 C 4.689972829 0.009630079 1.194939946 H 5.195879210 -0.015224076 2.149269068 C 5.401135974 -0.023495719 0.000028800 H 6.480975925 -0.075269272 -0.000051628 C 4.689827676 0.009563424 -1.194772497 H 5.195624623 -0.015309603 -2.149171098 C 3.300797662 0.074758415 -1.144626237 H 2.716028779 0.098359070 -2.055418790 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.27 |