04 methylammonium ... formaldehyde (1.00)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 1.0) 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 -0.688387552 -0.006827961 -2.671205700 C -1.151543972 0.108573219 -3.793715602 H -0.570905471 -0.192905158 -4.669883563 H -2.154311482 0.514294330 -3.962474775 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.1 |