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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jan-2017	_2_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.60879801; Eh
13-Dec-2016	negativemodel_HSO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
21-Oct-2016	/Fe13//Fe13 Fe13_oxo_CCl3CO2(-) Fe_tetrahedral_ZFS	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	RASSI	-	-
28-Feb-2017	/NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_opt	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
31-Jan-2017	_2_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1568.60879801; Eh
13-Dec-2016	fullcapsule_CH3COO	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	fullcapsule_H2PO2	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	positivemodel_SeO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	positivemodel_CO3	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	positivemodel_C	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-

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