19 MeOH ... Pyridine (1.00)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 1.0) 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 2.293457077 0.015272971 -0.001638078 C 2.989825466 -0.009162360 -1.146357682 H 2.405346869 0.014061175 -2.057333120 C 4.379462529 -0.058905224 -1.195042932 H 4.886814877 -0.076197256 -2.148825656 C 5.089835757 -0.084617841 0.000570095 H 6.170171760 -0.122382594 0.001419390 C 4.377588305 -0.059596734 1.195109948 H 4.883387039 -0.077421061 2.149595640 C 2.988034662 -0.009847047 1.144155863 H 2.402028876 0.012827380 2.054274549 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -7.4 |