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07 methylammonium ... water (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:

11

C    0.729910353  -0.067791535   0.057095373
N   -0.757044007   0.087897962   0.041272775
H   -1.200812907  -0.569235636   0.680770653
H   -1.033508938   1.024135700   0.332440612
H   -1.137879313  -0.081658460  -0.916293500
H    1.155255605   0.657321778  -0.626319371
H    1.094665015   0.102560205   1.062985612
H    0.969275613  -1.072917859  -0.268483642
O   -2.105897068  -0.730199334  -4.121161629
H   -1.908844497  -0.220370268  -4.912549873
H   -2.737603067  -1.394781389  -4.411916175

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -7.03