19 MeOH ... Pyridine (2.00)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 2.0) 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 4.243411970 -0.091762868 -0.002675764 C 4.939780359 -0.116198199 -1.147395368 H 4.355301762 -0.092974664 -2.058370806 C 6.329417422 -0.165941063 -1.196080618 H 6.836769770 -0.183233095 -2.149863342 C 7.039790650 -0.191653680 -0.000467591 H 8.120126653 -0.229418433 0.000381704 C 6.327543198 -0.166632573 1.194072262 H 6.833341932 -0.184456900 2.148557954 C 4.937989555 -0.116882886 1.143118177 H 4.351983769 -0.094208459 2.053236863 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.33 |