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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-C(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.27739008; eV
	29-Jul-2021	i221104+i110101-i33110a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.59661090; eV
	2-Mar-2021	/Tungsten/W04O15_2H W04O15_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.67907438; Eh
	2-Mar-2021	/Tungsten/W4O13_1H W4O13_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.58794754; Eh
	24-Jan-2020	/opt/Rh/CH3Br fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-272.46145012; eV
	24-Jan-2020	/opt/Rh/C top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-257.10177888; eV
	5-May-2020	4T-red-CO-site-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1856.28268551; eV
	5-May-2020	4T-red-CO-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1856.24710109; eV
	5-May-2020	4T-red-CO-site-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1855.89758881; eV
	29-Jul-2021	i221102+i131102-i35210d+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-182.46928447; eV

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