09 guanidinium ... methylamine (0.90)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 0.9) 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 1.999002628 3.036424188 0.367636172 C 1.491576470 4.137846942 1.213438918 H 2.234772630 3.416951480 -0.542576328 H 2.191671148 4.964458133 1.315715700 H 0.570479936 4.522514096 0.782984710 H 1.269696478 3.752543967 2.205292959 H 2.881406710 2.719949604 0.754954680 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -19.05 |