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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Jul-2020	MECP1t_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-10019.8226648; Eh
7-Jul-2020	MECP1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-10019.8806907; Eh
7-Jul-2020	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-1222.03394520; Eh
7-Jul-2020	HI2ct	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.43485636; Eh
7-Jul-2020	HMECP0bs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.36559398; Eh
7-Jul-2020	I8s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-10894.2761835; Eh
7-Jul-2020	HMECP0as	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.35954294; Eh
7-Jul-2020	TS3s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10019.8890210; Eh
7-Jul-2020	TS4s	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-10019.8953415; Eh
7-Jul-2020	I7s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G SDD*	-10894.2360422; Eh

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