06 methylammonium ... methanol (0.90)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 0.9) 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 -1.377821815 -0.541346854 -2.333551588 C -1.038322816 0.205141033 -3.518567411 H -1.968115106 -1.256336844 -2.590296470 H -1.923649411 0.651765452 -3.962205664 H -0.358472048 0.992937952 -3.212095158 H -0.537166068 -0.431733988 -4.241653633 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.85 |