Selected calculated geometry parameters and Mayer bond order for catalysts in the singlet ground state (S₀) and lowest triplet excited state (T₁) (bond lengths in Å, angles in °) at scalar-ZORA PBE0-D3BJ/TZP level.

[U] catalyst	Parameters	S0		T1
		Bond length/angle	Bond order	Bond length/angle	Bond order
[UO2(NO3)2(H2O)2] UNO3	U–NO3	2.499	0.32	2.504	0.31
		2.496	0.32	2.500	0.31
		2.487	0.32	2.487	0.32
		2.488	0.32	2.488	0.31
	U–H2O	2.477	—	2.488	—
		2.514	—	2.512	—
	U O	1.764	1.84	1.815	1.59
		1.764	1.84	1.814	1.60
	∠O U O	178.2		177.6
[UO2(Ph2phen)(NO3)2] 1-NO3	U–NO3	2.501	0.31	2.576	0.23
		2.499	0.31	2.578	0.23
		2.498	0.30	2.580	0.22
		2.498	0.30	2.587	0.22
	U-Ph2phen	2.593	0.31	2.705	0.20
	(eq)	2.589	0.31	2.693	0.21
	U O	1.768	1.83	1.842	1.70
		1.768	1.83	1.842	1.70
	∠O U O	177.9		179.6
[UO2Cl2(MeCN)3] UCl	U–Cl	2.697	0.74	2.728	0.72
		2.697	0.74	2.717	0.72
	U–MeCN	2.554	0.27	2.565	0.26
		2.539	0.28	2.598	0.26
		2.552	0.27	2.567	0.26
	U O	1.768	1.85	1.825	1.58
		1.768	1.85	1.825	1.59
	∠O U O	178.4		177.3
	∠Cl U Cl	147.1		146.9
[UO2Cl2(Ph2phen)(MeCN)] 1-Cl	U–Cl	2.705	0.70	2.837	0.45
		2.706	0.70	2.842	0.45
	U-ph2phen	2.616	0.29	2.706	0.20
	(eq)	2.624	0.29	2.715	0.24
	U–MeCN	2.554	0.28	2.625	—
	U O	1.769	1.85	1.827	1.73
		1.769	1.85	1.827	1.73
	∠O U O	179.8		177.9
	∠Cl U Cl	143.7		141.6