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.

Expt [47]

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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]

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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

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2.47

5.12