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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations 2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-615.810870096; Eh
	13-Jul-2018	/B3LYPD3_calculations c5-O2-S-H	Funes-Ardoiz, Ignacio	-	Single point Structure	-	-	-
	13-Jul-2018	/B3LYPD3_calculations TS-c1-4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.78622863; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-c3-c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.77678372; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-1-Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1969.68042250; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-4-c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.29871340; Eh
	13-Jul-2018	/B3LYPD3_calculations TS-3re	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1509.26060772; Eh
	13-Jul-2018	/B3LYPD3_calculations c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1471.38375990; Eh
	13-Jul-2018	/B3LYPD3_calculations HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-229.178252613; Eh
	13-Jul-2018	/B3LYPD3_calculations O2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-150.377261042; Eh

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