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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Sep-2016	/Cs1_Nb6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1792.92444685; Eh
19-Sep-2016	/Cs1_Nb6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1792.92444681; Eh
13-Oct-2016	/Rb8_Ta6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1965.24011524; Eh
19-Sep-2016	/Cs4_Nb6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1852.75750804; Eh
19-Sep-2016	/Cs1_Nb6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
13-Oct-2016	/Na8_Ta6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
19-Sep-2016	/Cs8_Nb6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
19-Sep-2016	/Cs1_Ta6 Optimization_and_Frequencies_part_2	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1792.83068570; Eh
19-Sep-2016	/Cs4_Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1853.20431191; Eh
19-Sep-2016	/Cs1_Nb6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1792.38294470; Eh

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