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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/S26 S26	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1885.00364195; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m4-m-ZnZrOx-vac-s-13	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.78609402; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_NO2_Cpstar III_NO2_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1408.5340457; Eh
	4-Sep-2023	TSA1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-830.261856415; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S17 S17_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1301.4451425; Eh
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_29_32_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.42794831; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_30_31_32_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.45240208; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_30_31_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.30563132; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSCH_4 TSCH_4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1007.14179954; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/AcOH AcOH	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-229.024496662; Eh

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