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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	A	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3720.01333334; Eh
22-Feb-2020	S1_eq	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.981092468; Eh
22-Feb-2020	TSXII_XVI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1782907; Eh
22-Feb-2020	S1_eq_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.142423; Eh
22-Feb-2020	TSIII_IV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.96726841; Eh
22-Feb-2020	III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.99724445; Eh
22-Feb-2020	I	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2712.53262043; Eh
22-Feb-2020	TSIII_IV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8519844; Eh
22-Feb-2020	I_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2713.3563686; Eh
22-Feb-2020	III_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8813615; Eh

Results 11-20 of 116 (Search time: 0.001 seconds).