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09 guanidinium ... methylamine (1.25)

From Dataset: Ionic hydrogen bonds – dissociation curves

Dataset 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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -17.03