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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-132.22877075; eV
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-749.223509354; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-446.166481797; Eh
	5-May-2020	Odes-CuₘOₙ-site-11-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1918.02389901; eV
	5-May-2020	Odes-CuₘOₙ-site-12-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1918.02389901; eV
	1-Sep-2023	Complex-1j	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-2923.9258426; Eh
	26-Aug-2024	geom7_partialdiimine_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2569.7418351; Eh
	30-Jun-2020	i43210e	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-186.01613908; eV
	30-Jun-2020	i44110b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.29441860; eV
	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

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