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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-May-2020	TS1	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1397.15098023; Eh
5-May-2020	XPS-4R-ox-O-1s-480	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.04074468; eV
5-May-2020	XPS-4R-ox-O-1s-484	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.14266999; eV
5-May-2020	XPS-4R-ox-O-1s-487	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2053.02052638; eV
5-May-2020	XPS-4R-ox-O-1s-488	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2051.90086365; eV
15-Jan-2020	/ADF/UO2_H2Ox/UO2_6H2O UO2_6H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-3.83932925; Eh
15-Jan-2020	/ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
15-Jan-2020	/ADF/Expansion_Dataset/no3_o2 no3_o2	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
15-Jan-2020	/ADF/Expansion_Dataset/4A 4A	Petrus, Enric	ADF; 2016	Geometry optimization	BP86	TZP	-
27-Jun-2023	SP_Z-tsB2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.2689874; Eh

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