12 imidazolium ... formaldehyde (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 4.992080318 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 2.807151557 6.555672106 4.661590289 C 2.067510011 6.265331812 5.585390834 H 1.557539359 5.297148510 5.630919901 H 1.889729863 6.969606913 6.403528878 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.17 |