13 imidazolium ... methylamine (0.95)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 0.95) 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 2.408179740 5.338046475 4.483691922 H 2.732410979 4.520534938 4.990200029 C 1.025574061 5.098586413 4.016913219 H 0.668446222 5.981055068 3.493721253 H 1.024439162 4.265950316 3.319113055 H 0.336851620 4.871207000 4.827253282 H 2.396232606 6.081317629 5.174436615 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -25.59 |