12 imidazolium ... formaldehyde (1.25)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 1.25) Tags: h-bond cation Structure:
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C 4.992080318 5.502206312 0.460294537 C 4.142932018 5.064052621 1.440422070 N 4.048348407 6.071858981 2.363217606 C 4.803200065 7.101898305 1.985225154 N 5.381732667 6.764409591 0.827845316 H 3.615689853 4.134288605 1.542678623 H 3.490538328 6.073564561 3.229990672 H 5.336891356 5.028852818 -0.439807530 H 6.011779025 7.360007188 0.309997930 H 4.923000524 8.029870783 2.513374890 O 2.591358224 6.707907411 5.113647111 C 1.851716678 6.417567117 6.037447656 H 1.341746026 5.449383815 6.082976723 H 1.673936530 7.121842218 6.855585700 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -13.8 |