19 MeOH ... 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:
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 3.268484448 -0.038247689 -0.002156948 C 3.964852837 -0.062683020 -1.146876552 H 3.380374240 -0.039459485 -2.057851990 C 5.354489900 -0.112425884 -1.195561802 H 5.861842248 -0.129717916 -2.149344526 C 6.064863128 -0.138138501 0.000051225 H 7.145199131 -0.175903254 0.000900520 C 5.352615676 -0.113117394 1.194591078 H 5.858414410 -0.130941721 2.149076770 C 3.963062033 -0.063367707 1.143636993 H 3.377056247 -0.040693280 2.053755679 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.38 |