Home Features All Datasets Advanced search How to cite FAQ Contact

05 methylammonium ... methylamine (1.25)

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 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..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -24.43