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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Dec-2016	fullcapsule_SeO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
13-Dec-2016	negativemodel_SeO4	Melgar, Dolores	ADF; 2012; 01	Single point	DFT	-	-
28-Feb-2017	/NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
31-Jan-2017	_1-2_transition_state_Optimization_and_Frequencies_part2	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1568.60218870; Eh
31-Jan-2017	_1_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1568.60524371; Eh
31-Jan-2017	_1_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1298.49164836; Eh
31-Jan-2017	_1-2_transition_state_Optimization_and_Frequencies_part1	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1568.60225803; Eh
31-Jan-2017	_2_TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.94461256; Eh
31-Jan-2017	_2constrained_Optimization_part1	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1568.56424951; Eh
31-Jan-2017	_2_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1298.49825930; Eh

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