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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-ohalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1699.2165596; Eh
	6-Aug-2020	/freq/intermediates/Ag/F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-103.61229329; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_NO2_Cpstar_II_III/NBO TS_NO2_Cpstar_II_III_NBO	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1408.169919; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-ss-2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-429.21354639; eV
	9-Nov-2018	/noDisp/complexes sin-nhcrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1916.4124448; Eh
	9-Nov-2018	/noDisp/complexes sin-nhcmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1490.6589264; Eh
	9-Nov-2018	/noDisp/complexes sin-nhccro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-538.9495929; Eh
	9-Nov-2018	/noDisp/complexes sin-ohptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-694.4954429; Eh
	9-Nov-2018	/noDisp/complexes sin-ohznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-342.9025242; Eh
	9-Nov-2018	/vacuum/complexes fenilno2k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-464.466271016; Eh

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