05 methylammonium ... methylamine (2.00)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 2.0) 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 -2.513684322 -0.577004142 -3.797637828 C -1.668627013 -0.052783965 -4.895303513 H -2.683784529 -1.564196926 -3.963416585 H -2.109163349 -0.207817412 -5.877203651 H -1.514768485 1.013023663 -4.750994229 H -0.701651189 -0.547320432 -4.869671679 H -3.431374174 -0.146963301 -3.862797584 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -10.1 |