09 guanidinium ... methylamine (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:
17
C -0.022632781 0.158889311 -0.003491152 N -1.034258337 -0.697533791 0.152948303 N -0.072073363 1.381821873 0.487979803 N 1.062328053 -0.233142965 -0.675554069 H -0.920522620 1.713004355 0.912119915 H 1.204431006 -1.196369662 -0.918176231 H 1.826844953 0.406007458 -0.798617863 H -1.049138495 -1.576370701 -0.331757120 H 0.758041219 2.014066447 0.417577832 H -1.851470832 -0.438033553 0.674514141 N 2.067940642 3.093218309 0.364861808 C 1.560514484 4.194641063 1.210664554 H 2.303710644 3.473745601 -0.545350692 H 2.260609162 5.021252254 1.312941336 H 0.639417950 4.579308217 0.780210346 H 1.338634492 3.809338088 2.202518595 H 2.950344724 2.776743725 0.752180316 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.96 |