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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes pcl3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2340.73580107; Eh
22-Feb-2020	4_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-620.7222223; Eh
24-Jan-2019	Ni-cod2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-793.6694311; Eh
18-Apr-2017	/B3LYP-D3 Int1_1mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-962.128944389; Eh
21-Oct-2016	b5	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
21-Oct-2016	b4	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
24-Jan-2019	_Ru(bpy)3_2+_singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1580.4263952; Eh
22-Feb-2020	V	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.98855971; Eh
24-Jan-2019	/Rearrangement-Deproton-Oxidation 13	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1769.0526315; Eh
17-Jan-2019	/L2 1b	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-1258.32095524; Eh

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