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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/100/nd/sac_ads/mos4 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	-	-874.60151891; eV
	7-Mar-2023	/100/nd/substitutional/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	-	-866.24737324; eV
	7-Mar-2023	/100/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	-	-862.11921636; eV
	7-Mar-2023	/100/nd/sac_ads/mos4 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	-	-867.16439684; eV
	7-Mar-2023	/100/nd/sac_ads/mos4 only_sac-xps	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-963.16469266; eV
	7-Mar-2023	/100/nd/sac_ads/mos4 only_sac	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.80666969; eV
	7-Mar-2023	/100/nd/substitutional substitutional	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-849.88022436; eV
	7-Mar-2023	/100/nd/substitutional/hse_sp hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-1002.76443945; eV
	24-Mar-2023	io_met_ethynyl_cage_gd3bj	Nieto Rodríguez, Marc	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6930.8342969; Eh
	31-Jul-2023	/M_P_SACs/M_tr_C5P1/Rh_tr_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.39179065; eV

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