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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	nme3pdhph32-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-989.160404601; Eh
	20-Nov-2021	nme3b3lyp-of	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-174.485432500; Eh
	20-Nov-2021	nh3incl2-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-978.704251164; Eh
	20-Nov-2021	nh3b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G GENECP*	-56.5559866641; Eh
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1121-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.11521128; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1021-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1397.04566387; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-t-1961-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1400.60636393; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-t-1081-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1401.05394325; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1061-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.97276991; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-t-1541-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1401.56504261; eV

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