14 imidazolium ... methanol (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 5.149867812 5.781166695 0.454915895 C 4.310331875 4.996348260 1.199035769 N 3.949484344 5.726378549 2.300513163 C 4.535679925 6.921018621 2.255243186 N 5.268418880 6.964890399 1.136262329 H 3.954151378 3.997818400 1.027940865 H 3.315215265 5.411421924 3.069161162 H 4.439502186 7.706358470 2.982065199 H 5.654340822 5.595095678 -0.474727925 H 5.822762606 7.757809794 0.847037700 O 2.287274462 4.997059418 4.277698675 H 2.537181293 4.540754240 5.086349443 C 0.852612058 5.085444264 4.230014684 H 0.600364555 5.592921938 3.305190746 H 0.401774603 4.096692297 4.227095080 H 0.472893936 5.665090054 5.066954029 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.91 |