19 MeOH ... Pyridine (0.90)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 0.9) Tags: h-bond Structure:
17
O -0.627651774 0.087467269 0.001471285 H 0.343602034 0.122303329 -0.000600445 C -0.977931231 -1.278556006 0.001238407 H -2.063392094 -1.342043324 0.005008980 H -0.614883686 -1.806375837 -0.885383954 H -0.608640326 -1.808236824 0.884172732 N 2.098571422 0.025970526 -0.001534368 C 2.794939811 0.001535195 -1.146253972 H 2.210461214 0.024758730 -2.057229410 C 4.184576874 -0.048207669 -1.194939222 H 4.691929222 -0.065499701 -2.148721946 C 4.894950102 -0.073920286 0.000673805 H 5.975286105 -0.111685039 0.001523100 C 4.182702650 -0.048899179 1.195213658 H 4.688501384 -0.066723506 2.149699350 C 2.793149007 0.000850508 1.144259573 H 2.207143221 0.023524935 2.054378259 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.78 |