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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	cat9_TS4synsiB	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2601.48132812; Eh
2-May-2019	cat4_TS4antireA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2766.59152775; Eh
2-May-2019	cat4_TS4antireB	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2766.58923183; Eh
2-May-2019	cat9_TS4synsiA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2601.47857926; Eh
22-Feb-2020	VII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.29737165; Eh
22-Feb-2020	XII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2198482; Eh
22-Feb-2020	mesitylene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-350.3175755; Eh
2-Aug-2018	MDsnap_dimer1_3180	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.74263962; eV
10-May-2016	/empty_capsules_single_point C84_AAAA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C84_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

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