03 acetate ... methylamine (1.25)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 1.25) 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 2.835580403 2.155484066 -0.656614480 N 3.802223500 2.501673420 -0.698469987 C 4.680753239 1.395686048 -0.323685684 H 5.724622884 1.720275278 -0.344446043 H 4.474933413 0.954522923 0.656483625 H 4.565817251 0.594575487 -1.049798059 H 3.843554719 3.197214365 0.037388606 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.26 |