10 guanidinium ... methanol (0.95)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 0.95) 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 1.599648011 3.082040275 0.154029410 C 2.018608226 3.749773263 1.360876208 H 1.918622080 3.604832741 -0.588874173 H 3.102490451 3.805074287 1.419286337 H 1.594778581 4.748786901 1.420595632 H 1.648210081 3.157486044 2.190769275 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -19.49 |