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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_8_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-390.27584780; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_9_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.49409751; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111)-v Ni(111)-v	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-342.14303972; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(100)-v Ni(100)-v	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-250.24422341; eV
	25-Jun-2024	/Intermediates/Pd/100 C3H8N2_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-311.60561289; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-615.426147634; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-938.412698138; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.500264315; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-511.732700202; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cl ch3cl-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-899.105518530; Eh

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