10 guanidinium ... methanol (0.90)From Dataset: Ionic hydrogen bonds – dissociation curvesDataset reference: Řezáč, J., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct200751e Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.9) Tags: h-bond cation Structure:
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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 1.534541614 2.976407830 0.149152943 C 1.953501829 3.644140818 1.355999741 H 1.853515683 3.499200296 -0.593750640 H 3.037384054 3.699441842 1.414409870 H 1.529672184 4.643154456 1.415719165 H 1.583103684 3.051853599 2.185892808 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.02 |