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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Ni_Fe_N_din6_s_c2_01 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.63805922; eV
	7-Mar-2023	/100_4o/nd/pris/initial_mn adsorbed-manual-distort	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-863.00466733; eV
	7-Mar-2023	/100_4o/nd/sac_ads/mos3 adsorbates-on_mn-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-
	7-Mar-2023	/100_4o/nd/sac_ads/mos3 adsorbates-on_mn-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-
	26-Mar-2024	SP_TSB3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4089368; Eh
	14-Nov-2023	/CO-adsorptions CO-Pt-MnO-conf6-frq	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-3692.61892762; eV
	7-Mar-2023	/100/surf_vac/substitutional/next_row adsorbates-on_vac-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-864.59849095; eV
	7-Mar-2023	/100/surf_vac/substitutional/same_row adsorbates-on_mn-no-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.79069530; eV
	7-Mar-2023	/100/surf_vac/neighboring/mos2 adsorbates-on_vac-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-39049669.21033522; eV
	7-Mar-2023	/100/surf_vac/substitutional/same_row adsorbates-on_vac-o2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.46407868; eV

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