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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-nh2_6311+Gd-scan	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-195.823886181; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_7CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-369.07320097; eV
	5-May-2020	4R-red-COOH-site-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.40287491; eV
	26-Jun-2020	cube_001_4nOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-163875.357098; eV
	26-Jun-2020	NiFeNiO4_vc	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-116253.569471; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-977.738715001; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-617.378037353; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-477.627422499; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_4CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-320.06036558; eV
	30-Sep-2021	/Water/adducts_water/add_ch3f ch3f-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-

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