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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2019	/Migratory_Insertion TS-3-4(exo)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.7026806; Eh
	24-Jan-2019	/Migratory_Insertion 4x(endo)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.7316703; Eh
	24-Jan-2019	/Migratory_Insertion 4(exo)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2095.7334151; Eh
	30-Sep-2020	NCS	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-491.204410334; Eh
	30-Sep-2020	Fe2O(Cl)2(Lcyc)2-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-3419.43427780; Eh
	30-Sep-2020	Dimer-SCN-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-3406.12992422; Eh
	30-Sep-2020	Fe(NCS)(SBPy3)-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D) GENECP	-1663.22004164; Eh
	27-Feb-2019	OH-1	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-75.9476898532; Eh
	27-Feb-2019	H2O2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-151.561812656; Eh
	27-Feb-2019	_HO--OH_-2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-151.895544104; Eh

Results 41-50 of 52 (Search time: 0.002 seconds).