05 methylammonium ... 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 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 -2.191439044 -0.448968968 -3.068726914 C -1.346381735 0.075251209 -4.166392599 H -2.361539251 -1.436161752 -3.234505671 H -1.786918071 -0.079782238 -5.148292737 H -1.192523207 1.141058837 -4.022083315 H -0.379405911 -0.419285258 -4.140760765 H -3.109128896 -0.018928127 -3.133886670 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.34 |