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Table 4 Model aqueous Gibbs free energies (without ZPE corrections) and interatomic distances calculated for uranium model complexes with biological ligands. U-X stands for the shortest U to P or C distance in the model.

From: Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Models Energy CN U=O U-O(P) U-O(H2) U-X
Expt [47] ----- 8 1.77 2.33 2.45 3.64
UO2-OrgPO4•27(H2O) bi -3601.0619 7 1.79 2.42* 2.57 3.18
UO2-OrgPO4•27(H2O)a       
mono, initial ≈-3600.4331* 7 1.79 2.30 2.53 3.40
UO2-OrgPO4a•27(H2O)       
bi, final -3601.0751 8 1.77 2.57 2.61 3.24
UO2-OrgPO4b•27(H2O)       
mono, initial ≈-3600.8669* 7 1.79 2.30 2.53 3.43
UO2-OrgPO4b•27(H2O)       
bi, final -3601.0662 7 1.77 2.47 2.66 3.27
UO2-OrgHPO4•27(H2O)       
mono -3601.5378 7 1.77 2.46 2.48 3.83
UO2-GlcNPO4•26(H2O) mono -3652.6059 7 1.81 2.23 2.51 3.61
UO2-GlcNPO4•26(H2O) bi** -3652.6170 7 1.80 2.43 2.52 3.18
Expt [47] ----- 8 1.77 2.33 2.45 2.89
UO2-KDO•26(H2O) mono -3029.6108 6 1.76 2.39 2.34 3.44
UO2-KDO•26(H2O) bi -3029.6144 7 1.75 2.42 2.51 2.89
UO2-KDO•26(H2O) OS -3029.6099 7 1.75 ----- 2.47 5.12
  1. * – Gibbs free energies are estimated because no stable energy minimum was determined.
  2. ** – One U-OH2 has deprotonated to form a U-OH and a H3O+ in the solvation sphere.