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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m7-m-ZnZrOx-vac-ss-1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.98296281; eV
	15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1417.6626273; Eh
	15-Jan-2020	/G09/UO2_OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-932.679870931; Eh
	5-May-2020	XPS-SY-red-O-1s-379	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.61356470; eV
	5-May-2020	XPS-SY-red-O-1s-380	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1575.70130778; eV
	15-Jan-2020	/ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/ADF/UO2_2OH_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
	15-Jan-2020	/G09/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1008.68549771; Eh
	15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1341.2377265; Eh
	15-Jan-2020	/G09/UO2_H2Ox/UO2_6H2O UO2_6H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1085.96838323; Eh

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