13 imidazolium ... methylamine (1.05)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 1.05) 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 2.312526594 5.304391511 4.606977211 H 2.636757833 4.486879974 5.113485318 C 0.929920915 5.064931449 4.140198508 H 0.572793076 5.947400104 3.617006542 H 0.928786016 4.232295352 3.442398344 H 0.241198474 4.837552036 4.950538571 H 2.300579460 6.047662665 5.297721904 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -25.78 |