19 MeOH ... Pyridine (1.10)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 1.1) 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 2.488542431 0.004564454 -0.001741894 C 3.184910820 -0.019870877 -1.146461498 H 2.600432223 0.003352658 -2.057436936 C 4.574547883 -0.069613741 -1.195146748 H 5.081900231 -0.086905773 -2.148929472 C 5.284921111 -0.095326358 0.000466279 H 6.365257114 -0.133091111 0.001315574 C 4.572673659 -0.070305251 1.195006132 H 5.078472393 -0.088129578 2.149491824 C 3.183120016 -0.020555564 1.144052047 H 2.597114230 0.002118863 2.054170733 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.88 |