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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1541-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1376.89061776; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1861-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1389.32862289; eV
	11-Feb-2022	TpBr3CuN_t_v3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26380.0883161; Eh
	7-Jun-2022	Au-111-3x3-CO2-el-00-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-46.83360927; eV
	20-Nov-2021	pyrazc3nh2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1148.35499012; Eh
	20-Nov-2021	pyrazc3nh2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1148.4528273; Eh
	20-Nov-2021	pyrazc3nh2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-226.1470032; Eh
	25-Jun-2024	/Intermediates/Au/110 S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	20-Nov-2021	simnh2-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-543.3818451; Eh
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-2-t-1941-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1388.09882288; eV

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