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05 methylammonium ... methylamine (2.00)

From Dataset: Ionic hydrogen bonds – dissociation curves

Dataset 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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -10.1