19 MeOH ... Pyridine (1.25)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 1.25) 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 2.781020687 -0.011490099 -0.001897539 C 3.477389076 -0.035925430 -1.146617143 H 2.892910479 -0.012701895 -2.057592581 C 4.867026139 -0.085668294 -1.195302393 H 5.374378487 -0.102960326 -2.149085117 C 5.577399367 -0.111380911 0.000310634 H 6.657735370 -0.149145664 0.001159929 C 4.865151915 -0.086359804 1.194850487 H 5.370950649 -0.104184131 2.149336179 C 3.475598272 -0.036610117 1.143896402 H 2.889592486 -0.013935690 2.054015088 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.48 |