11 guanidinium ... water (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:
13
C -0.071100547 0.351296503 0.027408194 N -0.894833573 -0.694824870 -0.016588211 N -0.552894884 1.582189052 0.148368366 N 1.242556704 0.176740483 -0.048607484 H -1.539110307 1.749324362 0.227945668 H 1.640248335 -0.737740076 -0.159997553 H 0.091723707 2.360878453 0.177288781 H -0.541272484 -1.630581091 -0.099062272 H -1.890242352 -0.573671076 0.026661967 H 1.848157063 0.985745123 -0.011055350 O 2.093130532 3.102652653 0.140761059 H 2.493926440 3.510421029 0.915081593 H 2.424183471 3.627974315 -0.594804459 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.08 |