Home Features All Datasets Advanced search How to cite FAQ Contact

02 acetate ... water (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 anion


Structure:

10

C   -0.808438821  -0.243062083   0.038574485
C    0.533554652   0.513743610  -0.070281243
O    1.560611869  -0.214420190  -0.027568739
O    0.465298866   1.764998179  -0.183236969
H   -0.854283812  -1.014973034  -0.729785233
H   -1.656064871   0.431570596  -0.062379061
H   -0.857515936  -0.748947615   1.003461116
H    2.867415698   2.590258683  -0.311329308
O    3.779448506   2.257705872  -0.300492777
H    3.522573177   1.323997941  -0.210268800

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -17.06