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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2018	cluster-B3LYP-4	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD; 6-31G*; 6-31+G	-3839.93524076; Eh
	27-Jun-2018	cluster-B3LYP-2	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	SDD; 6-31G*; 6-31+G	-3839.91208792; Eh
	21-Jul-2020	Styrene_oxide	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-384.589922332; Eh
	21-Jul-2020	TAMOF	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10000.0130099; Eh
	21-Jul-2020	RL1_product	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-672.062139633; Eh
	21-Jul-2020	I-R	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6447492; Eh
	21-Jul-2020	I-S	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6434197; Eh
	21-Jul-2020	LL2_product	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1056.70133348; Eh
	21-Jul-2020	LL1_product	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1056.70105418; Eh
	21-Jul-2020	Acetonitrile	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-132.665080875; Eh

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