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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2016	/Cs1_Ta6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1793.33940168; Eh
19-Sep-2016	/Nb6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1772.78616069; Eh
13-Oct-2016	/K8_Ta6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1999.02909052; Eh
15-Dec-2016	W72Mo60_muO_muS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muS2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_HCO3	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_SO4	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	Mo132_SO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	TZP	-
13-Oct-2016	/K8_Ta6 def2TZVP_(no_TD-DFT)_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-6571.08099584; Eh
19-Sep-2016	/Cs8_Nb6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1933.24140453; Eh

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