05 methylammonium ... methylamine (1.10)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 1.1) Tags: h-bond cation Structure:
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C 0.744768151 -0.082282053 -0.019173554 N -0.728438635 0.112146543 0.091161198 H -1.127753599 -0.526162012 0.776374088 H -0.947980520 1.055774181 0.403402411 H -1.224663286 -0.064847586 -0.881903869 H 0.932732220 -1.093480816 -0.362003654 H 1.212925665 0.074803757 0.945875964 H 1.132071711 0.628965038 -0.739788431 N -1.933642821 -0.346540830 -2.485598183 C -1.088585512 0.177679347 -3.583263868 H -2.103743028 -1.333733614 -2.651376940 H -1.529121848 0.022645900 -4.565164006 H -0.934726984 1.243486975 -3.438954584 H -0.121609688 -0.316857120 -3.557632034 H -2.851332673 0.083500011 -2.550757939 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -27.66 |