10 guanidinium ... methanol (1.05)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 1.05) 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 1.724825797 3.285136074 0.163405222 C 2.143786012 3.952869062 1.370252020 H 2.043799866 3.807928540 -0.579498361 H 3.227668237 4.008170086 1.428662149 H 1.719956367 4.951882700 1.429971444 H 1.773387867 3.360581843 2.200145087 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.39 |