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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_s1/Os_sq_C5S2_s1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-640.86429527; eV
	26-Mar-2024	SP_TSB2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1830.8987528; Eh
	26-Mar-2024	SP_TSB2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3900027; Eh
	26-Mar-2024	SP_TSB1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3498574; Eh
	6-Sep-2024	/BP86/W W10O32-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Ni_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.63772009; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Ir_Fe_N_din6_s_c2_01 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.13686851; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 adsorbates-on_mn-o2-rotated	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-873.29080503; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 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	-	-879.43869112; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 adsorbates-on_mn-nh2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-877.84759667; eV

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