19 MeOH ... Pyridine (1.05)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 1.05) 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 2.391049679 0.009915972 -0.001690013 C 3.087418068 -0.014519359 -1.146409617 H 2.502939471 0.008704176 -2.057385055 C 4.477055131 -0.064262223 -1.195094867 H 4.984407479 -0.081554255 -2.148877591 C 5.187428359 -0.089974840 0.000518160 H 6.267764362 -0.127739593 0.001367455 C 4.475180907 -0.064953733 1.195058013 H 4.980979641 -0.082778060 2.149543705 C 3.085627264 -0.015204046 1.144103928 H 2.499621478 0.007470381 2.054222614 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.23 |