10 guanidinium ... methanol (1.25)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 1.25) 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 1.962524227 3.670791980 0.181208826 C 2.381484442 4.338524968 1.388055624 H 2.281498296 4.193584446 -0.561694757 H 3.465366667 4.393825992 1.446465753 H 1.957654797 5.337538606 1.447775048 H 2.011086297 3.746237749 2.217948691 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -15.39 |