18 Water ... Pyridine (1.50)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 1.5) 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 3.402236499 0.149005308 0.000358881 C 4.098143138 0.115034516 1.145106727 H 3.513470587 0.138645458 2.055974755 C 5.487166730 0.049852084 1.195102791 H 5.993073111 0.024997929 2.149431913 C 6.198329875 0.016726286 0.000191645 H 7.278169826 -0.035047267 0.000111217 C 5.487021577 0.049785429 -1.194609652 H 5.992818524 0.024912402 -2.149008253 C 4.097991563 0.114980420 -1.144463392 H 3.513222680 0.138581075 -2.055255945 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.01 |