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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_ch3c6h5 ch3c6h5-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-284.982751326; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-503.389975898; Eh
	5-May-2020	Odes-CuₘOₙ-site-15-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1920.05636477; eV
	6-Aug-2020	/opt/intermediates/Cu/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-131.70323954; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-H-top-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-323.48615686; eV
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-990.907848724; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-609.472014285; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-732.043380874; Eh
	5-May-2020	Odes-CuₘOₙ₋₁-site-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1951.13125261; eV
	5-May-2020	Odes-freq-site-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1841.87115533; eV

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