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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4T-red-H-site-5	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.23194279; eV
	19-Jan-2022	/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-revPBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-353.64122478; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-347.09570405; eV
	19-Jan-2022	/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-PBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-381.73106947; eV
	19-Jan-2022	/benchmark-CO-adsorption 2O-doped-Ni(100)-3x3-BEEF-Clean	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-300.07534098; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-PBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.75094723; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-BEEF-Clean	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-289.90211575; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.332770985; Eh
	24-Jul-2020	Mo5O16_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-6.36835260; Eh
	24-Jul-2020	H3O_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-0.46362526; Eh

Results 18151-18160 of 103569 (Search time: 0.012 seconds).