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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Apr-2019	/OO_O/2_oxyls/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/2_oxyls/3iso 3iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/3_oxyls/1iso 1iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/2_oxyls/2iso 2iso	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/0_oxyls 0_oxyls	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
30-Apr-2019	/OO_O/4_oxyls 4_oxyls	Petrus, Enric	ADF; 2016	Single point TS	DFT	TZP	-
28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.31038205; eV
18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads MC2_diss_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-670.59798471; eV
18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-645.98939415; eV
18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-710.57331081; eV

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