06 methylammonium ... methanol (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:
14
C 0.687041485 -0.021348442 0.158244910 N -0.796548184 0.105617965 0.039344613 H -1.270243847 -0.509648168 0.698373151 H -1.103958172 1.055158108 0.241676877 H -1.110658397 -0.147584181 -0.934324277 H 0.958993985 -1.044759456 -0.070634654 H 0.990678267 0.235706496 1.166097459 H 1.144634560 0.652587758 -0.556167114 O -1.392663223 -0.563221078 -2.411281179 C -1.053164224 0.183266809 -3.596297002 H -1.982956514 -1.278211068 -2.668026061 H -1.938490819 0.629891228 -4.039935255 H -0.373313456 0.971063728 -3.289824749 H -0.552007476 -0.453608212 -4.319383224 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -20.9 |