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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Jul-2020	HI2as	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-9867.47360111; Eh
7-Jul-2020	HI1at	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-9867.38289221; Eh
7-Jul-2020	MECP1s_a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-10019.8203369; Eh
7-Jul-2020	HMECP1bt	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G SDD GENECP*	-9867.39076113; Eh
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	HMECP1bs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.39075838; Eh
7-Jul-2020	HMECP1as	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31G SDD GENECP*	-9867.38949994; 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

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