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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jan-2017	_1_Optimization_and_Frequencies_part4	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-5546.14230805; Eh
19-Sep-2016	/Ta6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1773.20130422; Eh
19-Sep-2016	/Nb6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1772.78616065; Eh
31-Jan-2017	_2_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-5758.40376150; Eh
13-Oct-2016	/Li8_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-650.984854208; Eh
31-Jan-2017	_1_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-5758.39933109; Eh
19-Sep-2016	/Nb6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
28-Feb-2017	/NpS2(2+)/S=3_2 Linear_CAS(13,13)PT2_optimisation	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
19-Sep-2016	/Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1772.70263652; Eh
13-Oct-2016	/Rb8_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1965.24011524; Eh

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