04 methylammonium ... 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:
12
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 -0.699702004 0.003469850 -2.586099692 C -1.162858424 0.118871030 -3.708609594 H -0.582219923 -0.182607347 -4.584777555 H -2.165625934 0.524592141 -3.877368767 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.85 |