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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations TS2-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25473462; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations TS9-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.28816336; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations I7-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.30356234; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations I9-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.27244394; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations I6-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.29796329; Eh
	17-Oct-2016	/Dimer/Al_H_I/Poly/Product/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3006.20208632; Eh
	17-Oct-2016	/Dimer/Al_H_I/Poly/Dec_TS/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.24812290; Eh
	17-Oct-2016	/Dimer/Al_H_I/Poly/IC_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3006.25938288; Eh
	17-Oct-2016	/Dimer/Al_H_I/Reactants/Dimer Dimer	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2186.56742925; Eh
	17-Oct-2016	/Dimer/Al_H_I/RO/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2507.88706030; Eh

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