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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	cat5_TS4antireA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2715.9075508; Eh
2-May-2019	cat4_TS4synsiB_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2766.7700206; Eh
2-May-2019	cat4_TS4synsiA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2766.7696582; Eh
2-May-2019	cat5_TS4antireA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2715.72448304; Eh
2-May-2019	cat4_TS4synsiB	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2766.58227054; Eh
2-May-2019	cat4_TS4synsiA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2766.58375490; Eh
10-May-2016	/empty_capsules_single_point C76_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C76_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
6-May-2019	CP-1Pd-i27	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.86680659; eV
6-May-2019	CP-2Pd-i10	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1092.16369212; eV

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