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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Rh/111 C2H4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	7-Mar-2023	/110/nd/substitutional/vacancy 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	-	-577.58330375; eV
	7-Mar-2023	/110/nd/substitutional substitutional	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-572.11183500; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Ni_sq_C4N0_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.44181801; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Ni_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	-	-624.09990507; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N0_C5N2/Os_sq_C4N0_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.61547397; eV
	7-Mar-2023	/110/nd/substitutional/vacancy 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	-	-578.96133248; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-n2o-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-593.88217930; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-no-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-585.86608015; eV
	7-Mar-2023	/110/nd/sac_ads/mos3_2 adsorbates-on_mn-o2-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-700.49409416; eV

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