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14 imidazolium ... methanol (1.10)

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 1.1)

Tags: h-bond cation


Structure:

16

C    5.149867812   5.781166695   0.454915895
C    4.310331875   4.996348260   1.199035769
N    3.949484344   5.726378549   2.300513163
C    4.535679925   6.921018621   2.255243186
N    5.268418880   6.964890399   1.136262329
H    3.954151378   3.997818400   1.027940865
H    3.315215265   5.411421924   3.069161162
H    4.439502186   7.706358470   2.982065199
H    5.654340822   5.595095678  -0.474727925
H    5.822762606   7.757809794   0.847037700
O    2.184417694   4.955597898   4.398626127
H    2.434324525   4.499292720   5.207276895
C    0.749755290   5.043982744   4.350942136
H    0.497507787   5.551460418   3.426118198
H    0.298917835   4.055230777   4.348022532
H    0.370037168   5.623628534   5.187881481

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -18.29