06 methylammonium ... methanol (2.00)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 2.0) 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 -1.704332788 -1.022579780 -4.043602588 C -1.364833789 -0.276091893 -5.228618411 H -2.294626079 -1.737569770 -4.300347470 H -2.250160384 0.170532526 -5.672256664 H -0.684983021 0.511705026 -4.922146158 H -0.863677041 -0.912966914 -5.951704633 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.89 |