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13 imidazolium ... 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:

17

C    4.999742982   5.656478915   0.500699101
C    4.164862142   5.017473257   1.379027829
N    3.939509304   5.868794127   2.428963225
C    4.608365297   6.999915738   2.218084680
N    5.256490848   6.884805521   1.050371362
H    3.728431744   4.037328478   1.328268100
H    3.316944545   5.657789713   3.312404450
H    4.631794200   7.858375587   2.863794077
H    5.416541405   5.343987339  -0.438462413
H    5.844006700   7.599873278   0.647217331
N    2.121221309   5.237081938   4.853546490
H    2.445452548   4.419570401   5.360054597
C    0.738615630   4.997621876   4.386767787
H    0.381487791   5.880090531   3.863575821
H    0.737480731   4.164985779   3.688967623
H    0.049893189   4.770242463   5.197107850
H    2.109274175   5.980353092   5.544291183

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -22.18