05 methylammonium ... 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 cation Structure:
15
C 0.744768151 -0.082282053 -0.019173554 N -0.728438635 0.112146543 0.091161198 H -1.127753599 -0.526162012 0.776374088 H -0.947980520 1.055774181 0.403402411 H -1.224663286 -0.064847586 -0.881903869 H 0.932732220 -1.093480816 -0.362003654 H 1.212925665 0.074803757 0.945875964 H 1.132071711 0.628965038 -0.739788431 N -1.869193765 -0.320933795 -2.339816000 C -1.024136456 0.203286382 -3.437481685 H -2.039293972 -1.308126579 -2.505594757 H -1.464672792 0.048252935 -4.419381823 H -0.870277928 1.269094010 -3.293172401 H -0.057160632 -0.291250085 -3.411849851 H -2.786883617 0.109107046 -2.404975756 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -28.56 |