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10 guanidinium ... methanol (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:

16

C   -0.081972325   0.353680588   0.028076102
N   -0.781386068  -0.780045332  -0.011075941
N   -0.700530775   1.527575229   0.063558364
N    1.245079059   0.328413353   0.036872021
H   -1.701484618   1.589975232   0.033190952
H    1.750062669  -0.538343991   0.016503262
H    1.745755146   1.209639567   0.055791883
H   -0.322300090  -1.672024252  -0.041041434
H   -0.137793105   2.370660847   0.078458926
H   -1.784932170  -0.770876464  -0.005828173
O    2.794428884   5.020523000   0.243518458
C    3.213389099   5.688255988   1.450365256
H    3.113402953   5.543315466  -0.499385125
H    4.297271324   5.743557012   1.508775385
H    2.789559454   6.687269626   1.510084680
H    2.842990954   5.095968769   2.280258323

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.78