08 guanidinium ... formaldehyde (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 -0.105081656 0.282413741 0.022074441 N -0.785227591 -0.820652291 -0.288990507 N -0.745585479 1.421570007 0.253246903 N 1.219250263 0.252146159 0.103458752 H -1.744037401 1.479987848 0.172685895 H 1.727462291 -0.601259621 -0.038822645 H 1.721470076 1.097144758 0.339497536 H -0.216089211 2.249292326 0.491002112 H -1.787472355 -0.815092404 -0.340300985 H -0.312365218 -1.684834579 -0.480883846 O 1.539755146 2.949034271 0.779744644 C 2.161412426 3.956914803 1.070362917 H 3.253138485 3.948257741 1.146325065 H 1.648364504 4.903821501 1.264983385 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.83 |