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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Jul-2020	HMECP0at	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.35954946; Eh
7-Jul-2020	HMECP0bt	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.36559175; Eh
7-Jul-2020	HMECP1at	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.38951727; Eh
7-Jul-2020	MECP2t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-10894.2101861; Eh
7-Jul-2020	TS1c	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8133457; Eh
7-Jul-2020	I1t_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8200935; Eh
7-Jul-2020	I1t_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-10019.8107260; Eh
7-Jul-2020	I1t	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-10019.8168520; Eh
7-Jul-2020	I2t_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-10019.8215343; Eh
7-Jul-2020	I2t_b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-10019.8316304; Eh

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