03 acetate ... methylamine (1.50)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 1.5) 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 3.312473663 2.278906479 -0.736153456 N 4.279116760 2.625095833 -0.778008963 C 5.157646499 1.519108461 -0.403224660 H 6.201516144 1.843697691 -0.423985019 H 4.951826673 1.077945336 0.576944649 H 5.042710511 0.717997900 -1.129337035 H 4.320447979 3.320636778 -0.042150370 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.7 |