19 MeOH ... Pyridine (0.95)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 0.95) 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 2.196064175 0.020619008 -0.001586249 C 2.892432564 -0.003816323 -1.146305853 H 2.307953967 0.019407212 -2.057281291 C 4.282069627 -0.053559187 -1.194991103 H 4.789421975 -0.070851219 -2.148773827 C 4.992442855 -0.079271804 0.000621924 H 6.072778858 -0.117036557 0.001471219 C 4.280195403 -0.054250697 1.195161777 H 4.785994137 -0.072075024 2.149647469 C 2.890641760 -0.004501010 1.144207692 H 2.304635974 0.018173417 2.054326378 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.31 |