07 methylammonium ... water (1.05)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 1.05) Tags: h-bond cation Structure:
11
C 0.729910353 -0.067791535 0.057095373 N -0.757044007 0.087897962 0.041272775 H -1.200812907 -0.569235636 0.680770653 H -1.033508938 1.024135700 0.332440612 H -1.137879313 -0.081658460 -0.916293500 H 1.155255605 0.657321778 -0.626319371 H 1.094665015 0.102560205 1.062985612 H 0.969275613 -1.072917859 -0.268483642 O -1.646102118 -0.422151453 -2.598893909 H -1.449049547 0.087677613 -3.390282153 H -2.277808117 -1.086733508 -2.889648455 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.34 |