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. 2020 Mar 20;10(3):474. doi: 10.3390/biom10030474

Table 3.

Calculated distances, and stabilization energies at DFT M06-2X/6-311+G(d,p) level for the hydrogen bonds between deprotonated gallic acid, glycerol and water.

Hydrogen Bond (HB) Distances (Å) ΔEij(2) (kcal)
1 2.11 2.48
2 1.84 11.55
3 2.04 5.24
4 1.79 17.94
5 2.04 3.52
6 1.70 24.10
7 1.64 23.54
8 1.78 16.17
9 1.77 20.43
10 2.10 2.96
∑=127.93