03 acetate ... methylamine (0.90)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 0.9) 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 2.167929840 1.982692687 -0.545259914 N 3.134572937 2.328882041 -0.587115421 C 4.013102676 1.222894669 -0.212331118 H 5.056972321 1.547483899 -0.233091477 H 3.807282850 0.781731544 0.767838191 H 3.898166688 0.421784108 -0.938443493 H 3.175904156 3.024422986 0.148743172 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.89 |