09 guanidinium ... methylamine (1.50)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 1.5) Tags: h-bond cation Structure:
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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 2.826258804 3.717953645 0.334343801 C 2.318832646 4.819376399 1.180146547 H 3.062028806 4.098480937 -0.575868699 H 3.018927324 5.645987590 1.282423329 H 1.397736112 5.204043553 0.749692339 H 2.096952654 4.434073424 2.172000588 H 3.708662886 3.401479061 0.721662309 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -12.65 |