18 Water ... Pyridine (2.00)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 2.0) 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 4.398728876 0.199282813 0.000562438 C 5.094635515 0.165312021 1.145310284 H 4.509962964 0.188922963 2.056178312 C 6.483659107 0.100129589 1.195306348 H 6.989565488 0.075275434 2.149635470 C 7.194822252 0.067003791 0.000395202 H 8.274662203 0.015230238 0.000314774 C 6.483513954 0.100062934 -1.194406095 H 6.989310901 0.075189907 -2.148804696 C 5.094483940 0.165257925 -1.144259835 H 4.509715057 0.188858580 -2.055052388 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.19 |