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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_Me_Cpstar III_Me_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1243.08628152; Eh
	30-Jun-2020	i332208	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.08353474; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS20_S21 TSS20-S21	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1959.50583823; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_H_Cp III_H_Cp	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.894375328; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Me_Cpstar_II_III TS_CH3_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1243.3352663; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m8-m-ZnZrOx-vac-s-9	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.34459183; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS20_S21 TSS20-S21_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1959.815759; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_Me_Cpstar III_Me_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1243.3607307; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_H_Cp III_H_Cp_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.1193502; Eh
	30-Sep-2021	/Water/TS_water ch3i-OTf-ts_6311+Gd_ch2lcl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-1013.10542263; Eh

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