13 imidazolium ... methylamine (1.00)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 1.0) 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 2.360413089 5.321240076 4.545257334 H 2.684644328 4.503728539 5.051765441 C 0.977807410 5.081780014 4.078478631 H 0.620679571 5.964248669 3.555286665 H 0.976672511 4.249143917 3.380678467 H 0.289084969 4.854400601 4.888818694 H 2.348465955 6.064511230 5.236002027 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -25.98 |