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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2016	/Yb2 Yb2	González Fabra, Joan	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-27.28845804; Eh
28-Feb-2017	/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
28-Feb-2017	/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisation	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
31-Jan-2017	_1_Optimization_and_Frequencies_part2	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1298.49164834; Eh
31-Jan-2017	_2_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1298.49825930; Eh
31-Jan-2017	_1_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.91473752; Eh
31-Jan-2017	_2_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.92284953; Eh
31-Jan-2017	_1_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1298.76768272; Eh
31-Jan-2017	_2_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1298.77397156; Eh
31-Jan-2017	_1_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1298.49164834; Eh

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