15 imidazolium ... water (1.50)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 1.5) Tags: h-bond cation Structure:
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C 5.082425230 5.694110213 0.467816815 C 4.219648710 4.994294021 1.267596178 N 3.928118405 5.797286100 2.338420520 C 4.577383461 6.954219633 2.222006001 N 5.282709241 6.901057178 1.086603578 H 3.803644392 4.010622797 1.155484436 H 5.553083545 5.435055031 -0.462004958 H 4.542504567 7.778104465 2.910688070 H 5.872413711 7.646727047 0.745823201 H 3.300294311 5.554620966 3.125722341 O 1.760491594 4.987648421 5.078397204 H 1.991524348 4.527977142 5.890309802 H 0.809076024 5.114894983 5.128324792 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.38 |