04 methylammonium ... 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 0.687364580 -0.177705402 0.322869765 N -0.735021639 0.201185335 0.055690011 H -1.380118913 -0.452570111 0.496181898 H -0.945342769 1.128728697 0.420157622 H -0.914689681 0.199140171 -0.968987117 H 0.856655158 -1.164072485 -0.091484742 H 1.326952365 0.545866029 -0.167734951 H 0.859676716 -0.176826300 1.392473464 O -0.631815291 -0.058317017 -3.096735741 C -1.094971711 0.057084163 -4.219245643 H -0.514333210 -0.244394214 -5.095413604 H -2.097739221 0.462805274 -4.388004816 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.15 |