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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2018	/Second_Set/7B 7B	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
19-Apr-2018	10	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2993.91498325; Eh
19-Apr-2018	TS24p-25p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-1229.27068928; Eh
19-Apr-2018	13	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2226.89862742; Eh
19-Apr-2018	AgOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-374.471442736; Eh
22-Feb-2020	IV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3021.98482747; Eh
22-Jul-2018	/Second_Set/no3_oh_o2 no3_oh_o2	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
22-Jul-2018	/Second_Set/no3_o2 no3_o2	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
22-Jul-2018	/Second_Set/8B 8B	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
22-Jul-2018	/Second_Set/8A 8A	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-

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