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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/opt/intermediates/Ir/I top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-309.21873610; eV
	17-May-2021	/CO-frequencies frq-Cu(100)-bicarbonate-monodentate-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-354.13251401; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-CHCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.14599187; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-142.60400022; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-492.960796065; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-670.589312347; Eh
	6-Aug-2020	/opt/intermediates/Ni/CH2F2 lesser	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.75745297; eV
	6-Aug-2020	/opt/intermediates/Ni/CH2F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.39534404; eV
	6-Aug-2020	/opt/intermediates/Ni/CCl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.02265637; eV
	6-Aug-2020	/opt/intermediates/Ni/CCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.02676876; eV

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