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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Jul-2020	I2s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10019.9070186; Eh
7-Jul-2020	I1t_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8107260; Eh
7-Jul-2020	I1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-10019.8168520; Eh
7-Jul-2020	I7s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10894.2500261; Eh
7-Jul-2020	TS1c	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8133457; Eh
7-Jul-2020	TS2s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10019.8929556; Eh
7-Jul-2020	1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-2096.40853780; Eh
22-Jul-2018	/G09/G09_P1/UO2_NO3_2H2O UO2_NO3_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1060.71341943; Eh
26-Aug-2024	geom7_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4108262; Eh
15-May-2020	MoO3_3H2O_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-

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