18 Water ... 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: 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 2.306094885 0.093700051 0.000134969 C 3.002001524 0.059729259 1.144882815 H 2.417328973 0.083340201 2.055750843 C 4.391025116 -0.005453173 1.194878879 H 4.896931497 -0.030307328 2.149208001 C 5.102188261 -0.038578971 -0.000032267 H 6.182028212 -0.090352524 -0.000112695 C 4.390879963 -0.005519828 -1.194833564 H 4.896676910 -0.030392855 -2.149232165 C 3.001849949 0.059675163 -1.144687304 H 2.417081066 0.083275818 -2.055479857 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.8 |