03 acetate ... methylamine (1.00)From Dataset: Ionic hydrogen bonds – dissociation curvesDataset reference: Řezáč, J., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct200751e Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.0) Tags: h-bond anion Structure:
14
C -1.067681101 -0.271098200 0.098425590 C 0.361871421 0.290569279 -0.103737259 O 1.279845864 -0.562993045 -0.089531722 O 0.451018532 1.538347265 -0.258903660 H -1.274226455 -1.017247821 -0.669620680 H -1.122005113 -0.781585539 1.060825043 H -1.819051732 0.515321513 0.058342297 H 2.358591571 2.032036918 -0.577059564 N 3.325234668 2.378226272 -0.618915071 C 4.203764407 1.272238900 -0.244130768 H 5.247634052 1.596828130 -0.264891127 H 3.997944581 0.831075775 0.736038541 H 4.088828419 0.471128339 -0.970243143 H 3.366565887 3.073767217 0.116943522 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.46 |