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11 guanidinium ... 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:

13

C   -0.071100547   0.351296503   0.027408194
N   -0.894833573  -0.694824870  -0.016588211
N   -0.552894884   1.582189052   0.148368366
N    1.242556704   0.176740483  -0.048607484
H   -1.539110307   1.749324362   0.227945668
H    1.640248335  -0.737740076  -0.159997553
H    0.091723707   2.360878453   0.177288781
H   -0.541272484  -1.630581091  -0.099062272
H   -1.890242352  -0.573671076   0.026661967
H    1.848157063   0.985745123  -0.011055350
O    3.385227495   4.745277121   0.208435391
H    3.786023403   5.153045497   0.982755925
H    3.716280434   5.270598783  -0.527130127

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.29