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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/mos2 only_sac-xps	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-965.68957694; eV
	6-Sep-2024	/BP86/W W10O32-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	SP_B4b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1563.4736649; Eh
	7-Mar-2024	SP_B4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1447.6739345; Eh
	31-Jul-2023	/M_N_SACs/M_tr_C4N2/Ag_tr_C4N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.53960842; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N3/Ni_tr_C4N3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.62580260; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N3/Ag_tr_C4N3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.99360057; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N2/Ni_tr_C4N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.11788893; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 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	-	-876.00581085; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 adsorbates-on_mn-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-869.46974423; eV

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