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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-6L-red-Cu-2p-250	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.70563226; eV
	5-May-2020	XPS-6L-red-Cu-2p-251	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.38720232; eV
	5-May-2020	XPS-6L-red-Cu-2p-278	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.54336201; eV
	5-May-2020	XPS-6L-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	-	-2080.19679409; eV
	5-May-2020	XPS-6L-red-Cu-2p-260	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.29929114; eV
	5-May-2020	XPS-6L-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	-	-2080.33137948; eV
	5-May-2020	XPS-6L-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	-	-2080.29569987; eV
	5-May-2020	XPS-6L-red-Cu-2p-272	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.40953315; eV
	30-May-2021	/reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_t	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8697.3246348; Eh
	30-May-2021	/reaction_profiles/PCy3 NiBrdppfPCy3+rad_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8697.3543391; Eh

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