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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Oct-2016	/As4Fe8W30 HS_S=15	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
21-Oct-2016	/As4Fe8W30 BS	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
17-Oct-2016	/Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3178.76516894; Eh
17-Oct-2016	/Dimer/Al_Cl_I/Insertion/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2868.96703593; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) 3I0ad-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ; 6-31G(d)	-2194.42346857; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) 3I1-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ; 6-31G(d)	-2194.48580334; Eh
19-Jul-2017	/Hydrogen_substituent_(R=H) 3I8-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ; 6-31G(d)	-2194.49637548; Eh
21-Oct-2016	/Fe13/Fe13_oxo_CF3CO2(-) BS_4_S=35_2	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
21-Oct-2016	/Fe13/Fe13_oxo_CF3CO2(-) BS_5_S=25_2	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-
21-Oct-2016	/Fe13/Fe13_oxo_CF3CO2(-) BS_6_S=15_2	Bandeira, Nuno	ADF; 2014	Single point	DFT	TZP; DZP	-

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