18 Water ... Pyridine (1.05)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 1.05) 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 2.505393361 0.103755553 0.000175680 C 3.201300000 0.069784761 1.144923526 H 2.616627449 0.093395703 2.055791554 C 4.590323592 0.004602329 1.194919590 H 5.096229973 -0.020251826 2.149248712 C 5.301486737 -0.028523469 0.000008444 H 6.381326688 -0.080297022 -0.000071984 C 4.590178439 0.004535674 -1.194792853 H 5.095975386 -0.020337353 -2.149191454 C 3.201148425 0.069730665 -1.144646593 H 2.616379542 0.093331320 -2.055439146 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.62 |