13 imidazolium ... methylamine (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 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 2.456006312 5.354873956 4.422049278 H 2.780237551 4.537362419 4.928557385 C 1.073400633 5.115413894 3.955270575 H 0.716272794 5.997882549 3.432078609 H 1.072265734 4.282777797 3.257470411 H 0.384678192 4.888034481 4.765610638 H 2.444059178 6.098145110 5.112793971 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -24.37 |