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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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)/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
	18-Apr-2017	/B3LYP-D3 TS2_with_OPh_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1856.06191934; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me) I11-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2233.85204465; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) I4-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48120589; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations I3-2-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.91614193; Eh
	18-Apr-2017	/B3LYP-D3 TS1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-962.059741376; Eh
	18-Apr-2017	/B3LYP-D3 TS2_adduct_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2018.34444612; Eh
	18-Apr-2017	/B3LYP phosphine	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-461.167090441; Eh
	18-Apr-2017	/B3LYP Na	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-162.186364377; Eh

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