13 imidazolium ... methylamine (2.00)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 2.0) Tags: h-bond cation Structure:
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C 4.999742982 5.656478915 0.500699101 C 4.164862142 5.017473257 1.379027829 N 3.939509304 5.868794127 2.428963225 C 4.608365297 6.999915738 2.218084680 N 5.256490848 6.884805521 1.050371362 H 3.728431744 4.037328478 1.328268100 H 3.316944545 5.657789713 3.312404450 H 4.631794200 7.858375587 2.863794077 H 5.416541405 5.343987339 -0.438462413 H 5.844006700 7.599873278 0.647217331 N 1.403821711 4.984669356 5.778187450 H 1.728052950 4.167157819 6.284695557 C 0.021216032 4.745209294 5.311408747 H -0.335911807 5.627677949 4.788216781 H 0.020081133 3.912573197 4.613608583 H -0.667506409 4.517829881 6.121748810 H 1.391874577 5.727940510 6.468932143 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.89 |