05 methylammonium ... methylamine (1.25)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 1.25) 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 -2.030316404 -0.384951382 -2.704271457 C -1.185259095 0.139268795 -3.801937142 H -2.200416611 -1.372144166 -2.870050214 H -1.625795431 -0.015764652 -4.783837280 H -1.031400567 1.205076423 -3.657627858 H -0.218283271 -0.355267672 -3.776305308 H -2.948006256 0.045089459 -2.769431213 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -24.43 |