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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-May-2018	/NbL-H NbOO_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
2-Feb-2017	/D5h(271)-C50 Ca@D5h(271)-C50H20	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-18.87727398; Eh
2-Feb-2017	/D5h(271)-C50 Ca@D5h(271)-C50H12	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-17.75627594; Eh
2-Feb-2017	/C2v(1809)-C60 Sr@C2v(1809)-C60F2	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.54495439; Eh
2-Feb-2017	/C2v(1809)-C60 C2v(1809)-C60Cl2_(1)	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.29262006; Eh
14-May-2018	/NbL-H TS_Htransfer_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	-	-1901.95000706; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50Cl20	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-17.47551690; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50H12	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-17.75627594; Eh
2-Feb-2017	/D5h(271)-C50 D5h(271)-C50F16	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-18.21033355; Eh
14-May-2018	/NbL-H NbOOH-monohap_LH	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-

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