02 acetate ... water (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 anion Structure:
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C -0.808438821 -0.243062083 0.038574485 C 0.533554652 0.513743610 -0.070281243 O 1.560611869 -0.214420190 -0.027568739 O 0.465298866 1.764998179 -0.183236969 H -0.854283812 -1.014973034 -0.729785233 H -1.656064871 0.431570596 -0.062379061 H -0.857515936 -0.748947615 1.003461116 H 2.240774915 2.250856550 -0.266702428 O 3.152807723 1.918303739 -0.255865897 H 2.895932394 0.984595808 -0.165641920 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -20.28 |