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12 imidazolium ... formaldehyde (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    4.992080318   5.502206312   0.460294537
C    4.142932018   5.064052621   1.440422070
N    4.048348407   6.071858981   2.363217606
C    4.803200065   7.101898305   1.985225154
N    5.381732667   6.764409591   0.827845316
H    3.615689853   4.134288605   1.542678623
H    3.490538328   6.073564561   3.229990672
H    5.336891356   5.028852818  -0.439807530
H    6.011779025   7.360007188   0.309997930
H    4.923000524   8.029870783   2.513374890
O    2.771227219   6.581015579   4.736846747
C    2.031585673   6.290675285   5.660647292
H    1.521615021   5.322491983   5.706176359
H    1.853805525   6.994950386   6.478785336

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -16.41