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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-ZnCu-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-56.38191730; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m1-t-ZnZrOx-vac-s-11	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.37479562; eV
	3-Oct-2019	water_sp2_ts_pdpf3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.02208831; Eh
	3-Oct-2019	THF_sp2_ts_pdph3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17719909; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S25 S25_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1511.0400642; Eh
	9-Nov-2018	/vacuum/complexes nh3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-484.295536523; Eh
	3-Oct-2019	water_sp2_ts_pdpph3_c_trans_fromDMF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33373902; Eh
	27-Jun-2023	SP_Z-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.7229665; Eh
	3-Oct-2019	water_sp2_ts_pdpf32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01571313; Eh
	3-Oct-2019	THF_sp2_ts_pdpme3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.13927442; Eh

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