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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/110/surf_vac/metal_coord/mos3 mos3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-577.01710127; eV
	7-Mar-2023	/110/surf_vac/metal_coord/mos3 bader	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-577.00818726; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CO-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-545.87391553; eV
	26-Mar-2024	SP_TSD2aq	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1366.7923942; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Cd_sq_C4N0_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.20118004; eV
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_vac-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-585.51036701; eV
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_mn-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-585.06366598; eV
	7-Mar-2023	/110/nd/substitutional/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	-	-584.67060988; eV
	7-Mar-2023	/110/nd/sac_ads/mos3_2 only_sac-bader	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-584.50056557; eV
	7-Mar-2023	/110/nd/sac_ads/mos5 only_sac-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-686.07203017; eV

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