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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jul-2017	MECP1t-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-31G(d)	-2194.48471880; Eh
	3-Feb-2017	TS1_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-1968.79114978; Eh
	20-Jul-2017	MECP1s-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-31G(d)	-2233.80060063; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS7-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.91232711; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25492151; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.93834582; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) TS1-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-31G(d)	-2194.48395042; Eh
	20-Jul-2017	MECP2t-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-31G(d)	-2233.80620109; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-s-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.92135467; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP2-SP-Me MECP2-t-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25926275; Eh

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