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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	X	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.32443088; Eh
22-Feb-2020	X_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2219364; Eh
22-Feb-2020	B	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3101.08521231; Eh
22-Feb-2020	B_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3102.0009228; Eh
30-May-2023	TSint3b-4b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-7549.57916609; Eh
22-Feb-2020	4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-620.575263942; Eh
22-Feb-2020	4_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-620.7222223; Eh
22-Feb-2020	V	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.98855971; Eh
30-May-2023	int3b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.57966540; Eh
22-Feb-2020	V_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8770152; Eh

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