05 methylammonium ... 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 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 -1.804744709 -0.295326760 -2.194033817 C -0.959687400 0.228893417 -3.291699502 H -1.974844916 -1.282519544 -2.359812574 H -1.400223736 0.073859970 -4.273599640 H -0.805828872 1.294701045 -3.147390218 H 0.007288424 -0.265643050 -3.266067668 H -2.722434561 0.134714081 -2.259193573 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -27.05 |