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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/reaction_profiles/PCy3 NiBrdppfPCy3+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8697.3543088; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3Ts-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1333.81954259; Eh
	5-May-2020	XPS-4R-red-Cu-2p-261	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2092.97842934; eV
	5-May-2020	XPS-4R-red-Cu-2p-276	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2092.95902028; eV
	5-May-2020	XPS-4R-red-Cu-2p-265	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2093.06680410; eV
	5-May-2020	XPS-4R-red-Cu-2p-270	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2092.89595494; eV
	5-May-2020	XPS-4R-red-Cu-2p-269	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2092.97763403; eV
	6-Aug-2020	/opt/intermediates/Cu/CH2Cl2 lesser	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-149.55495770; eV
	6-Aug-2020	/opt/intermediates/Cu/CH2Cl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-146.91589709; eV
	6-Aug-2020	/opt/intermediates/Cu/CH2F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.23685178; eV

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