05 methylammonium ... methylamine (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:
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 -1.901418293 -0.333737312 -2.412707091 C -1.056360984 0.190482865 -3.510372776 H -2.071518500 -1.320930096 -2.578485848 H -1.496897320 0.035449418 -4.492272914 H -0.902502456 1.256290493 -3.366063492 H -0.089385160 -0.304053602 -3.484740942 H -2.819108145 0.096303529 -2.477866847 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -28.31 |