05 methylammonium ... methylamine (0.95)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 0.95) 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 -1.836969237 -0.308130278 -2.266924909 C -0.991911928 0.216089899 -3.364590594 H -2.007069444 -1.295323062 -2.432703666 H -1.432448264 0.061056452 -4.346490732 H -0.838053400 1.281897527 -3.220281310 H -0.024936104 -0.278446568 -3.338958760 H -2.754659089 0.121910563 -2.332084665 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -28.22 |