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06 methylammonium ... methanol (1.00)

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 1.0)

Tags: h-bond cation


Structure:

14

C    0.687041485  -0.021348442   0.158244910
N   -0.796548184   0.105617965   0.039344613
H   -1.270243847  -0.509648168   0.698373151
H   -1.103958172   1.055158108   0.241676877
H   -1.110658397  -0.147584181  -0.934324277
H    0.958993985  -1.044759456  -0.070634654
H    0.990678267   0.235706496   1.166097459
H    1.144634560   0.652587758  -0.556167114
O   -1.407504631  -0.585095302  -2.489010770
C   -1.068005632   0.161392585  -3.674026593
H   -1.997797922  -1.300085292  -2.745755652
H   -1.953332227   0.608017004  -4.117664846
H   -0.388154864   0.949189504  -3.367554340
H   -0.566848884  -0.475482436  -4.397112815

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -21.23