06 methylammonium ... methanol (1.05)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 1.05) 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 -1.422346039 -0.606969526 -2.566740361 C -1.082847040 0.139518361 -3.751756184 H -2.012639330 -1.321959516 -2.823485243 H -1.968173635 0.586142780 -4.195394437 H -0.402996272 0.927315280 -3.445283931 H -0.581690292 -0.497356660 -4.474842406 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -21.04 |