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15 imidazolium ... water (0.90)

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 0.9)

Tags: h-bond cation


Structure:

13

C    5.082425230   5.694110213   0.467816815
C    4.219648710   4.994294021   1.267596178
N    3.928118405   5.797286100   2.338420520
C    4.577383461   6.954219633   2.222006001
N    5.282709241   6.901057178   1.086603578
H    3.803644392   4.010622797   1.155484436
H    5.553083545   5.435055031  -0.462004958
H    4.542504567   7.778104465   2.910688070
H    5.872413711   7.646727047   0.745823201
H    3.300294311   5.554620966   3.125722341
O    2.376388533   5.214428547   4.297357882
H    2.607421287   4.754757268   5.109270480
H    1.424972963   5.341675109   4.347285470

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -15.21