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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/Ti(0001)/CxHyS/Ethanethial config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-401.34685786; eV
	23-Jul-2025	/Ti(0001)/CxHyS/Methanethial config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.02454514; eV
	19-Mar-2026	/AsMoW As01Mo05W07O40-2H-iso-281623680	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.47516599; Eh
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c2_34/Cd_Fe_N_din6_as_c2_34 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-627.81893938; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c5/Pd_Fe_N_din6_s_c5 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-612.49943992; eV
	30-Aug-2025	TS(I-V)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62684713; Eh
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Br/wH2O wH2O	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1112.45238402; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Br/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-15919.87748802; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Br v_Br	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1083.89388697; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/surf/scan/PC/4 4	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-

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