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.

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

* – Gibbs free energies are estimated because no stable energy minimum was determined.

** – One U-OH₂ has deprotonated to form a U-OH and a H₃O⁺ in the solvation sphere.