09 guanidinium ... methylamine (1.25)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 1.25) 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 2.481568730 3.433983038 0.348215622 C 1.974142572 4.535405792 1.194018368 H 2.717338732 3.814510330 -0.561996878 H 2.674237250 5.362016983 1.296295150 H 1.053046038 4.920072946 0.763564160 H 1.752262580 4.150102817 2.185872409 H 3.363972812 3.117508454 0.735534130 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -17.03 |