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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Feb-2017	/C2v(4059)-C66 Sc2@C2v(4059)-C66H10	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-22.81547605; Eh
5-Apr-2016	/Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_LS_B3LYP_STAR	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization Minimum	U-DFT	def2-TZVP	-2485.809352116; Eh
5-Apr-2016	/Chapter_4/PBE0_OPT Fe(qsal)2_LS_PBE0	Saureu, Sergi	TURBOMOLE; 6.6	Geometry optimization	U-DFT	def2-TZVP	-2864.279546306; Eh
5-Apr-2016	/Chapter_3/PBE0 Fe(phen)3_2+_HS_PBE0	Saureu, Sergi	TURBOMOLE; 6.3	Geometry optimization	U-DFT	def2-TZVP	-2976.648840113; Eh
14-May-2018	/NbL Nb-oxo_L	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
1-Feb-2017	/Cs(10528)-C72 Sc2O@Cs(10528)-C72H8	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-24.99810748; Eh
1-Feb-2017	/Cs(51365)-C84 Y3N@Cs(51365)-C84F2	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-28.32997267; Eh
1-Feb-2017	/Cs(10528)-C72 Sc2C@Cs(10528)-C72F8	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-24.91141863; Eh
1-Feb-2017	/Cs(39663)-C82 Y3N@Cs(39663)-C82F2	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-27.67180303; Eh
1-Feb-2017	/Ih(7)-C80 Sc3N@Ih(7)-C80H6	Moreno Vicente, Antonio	ADF; 2013; 01	Geometry optimization	DFT	TZP	-27.47416130; Eh

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