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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2016	/CeGd CeGd	González Fabra, Joan	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-28.00796380; Eh
12-Dec-2016	/Sm2 Sm2	González Fabra, Joan	ADF; 2013; 01	Geometry optimization	DFT	TZP; DZP	-27.83624182; Eh
31-Jan-2017	_1_Optimization_and_incomplete_frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-5546.11310567; Eh
31-Jan-2017	_1_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-5758.37361549; Eh
31-Jan-2017	_1_def2TZVP_single_point_only	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-5758.39933110; Eh
31-Jan-2017	_2_def2TZVP_singlepoint	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-5758.37876707; Eh
31-Jan-2017	_2constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-5758.33247866; Eh
31-Jan-2017	_1constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-5758.39190876; Eh
19-Mar-2026	/Nb Nb10O28-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.13064952; Eh
28-Feb-2017	/NpS2(2+)/S=1_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisation	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-

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