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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/opt/Co/CH3 fcc1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-261.78037457; eV
	5-May-2020	4R-red-COOH-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.53244766; eV
	26-Jun-2020	cube_standard_FM	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-119389.504420; eV
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-294.393086722; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-255.063735778; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_3CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-303.93538594; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_8CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-384.17970542; eV
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_7_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-374.02425824; eV

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