06 methylammonium ... methanol (1.50)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 1.5) 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 -1.555918709 -0.803837541 -3.266306679 C -1.216419710 -0.057349654 -4.451322502 H -2.146212000 -1.518827531 -3.523051561 H -2.101746305 0.389274765 -4.894960755 H -0.536568942 0.730447265 -4.144850249 H -0.715262962 -0.694224675 -5.174408724 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -13.54 |