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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i232103+i131102-i363107+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-191.55886396; eV
	29-Jul-2021	i232102+i110101-i342110+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.73003348; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/2c 2c	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-732.561618357; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m4-m-ZnZrOx-vac-ss-7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.11362267; eV
	13-Jan-2026	/Keggin/W/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-4070.0362743; Eh
	11-Feb-2022	/Pathway_c4c5_nocat Int2A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23377729; Eh
	11-Feb-2022	/Pathway_c4c5_nocat Int1A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23156897; Eh
	11-Feb-2022	/Pathway_c4c5_nocat Int3A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.954008438; Eh
	11-Feb-2022	/Pathway_c4c5_nocat TS1A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22114628; Eh
	11-Feb-2022	/Pathway_c4c5_nocat TS3A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.21160870; Eh

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