18 Water ... Pyridine (1.00)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 1.0) 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 2.405644250 0.098722763 0.000155304 C 3.101550889 0.064751971 1.144903150 H 2.516878338 0.088362913 2.055771178 C 4.490574481 -0.000430461 1.194899214 H 4.996480862 -0.025284616 2.149228336 C 5.201737626 -0.033556259 -0.000011932 H 6.281577577 -0.085329812 -0.000092360 C 4.490429328 -0.000497116 -1.194813229 H 4.996226275 -0.025370143 -2.149211830 C 3.101399314 0.064697875 -1.144666969 H 2.516630431 0.088298530 -2.055459522 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.83 |