14 imidazolium ... methanol (2.00)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 2.0) Tags: h-bond cation Structure:
16
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 1.259270972 4.582671643 5.486309889 H 1.509177803 4.126366465 6.294960657 C -0.175391432 4.671056489 5.438625898 H -0.427638935 5.178534163 4.513801960 H -0.626228887 3.682304522 5.435706294 H -0.555109554 5.250702279 6.275565243 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.81 |