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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N3/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-663.15807872; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_ho2/fe_n3c1_4_ho2_N5/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-661.17845778; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_oo/fe_n3c1_3_oo_N1/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-663.11982178; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_oo/fe_n3c1_2_oo_N3/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.34895307; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N3/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.64416857; eV
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O18-7H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo04O18-8H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo05O16-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/Cl_OH opt_se-met_Cl-OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-3014.10079208; Eh
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/OH2 opt_se-met_2OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-2630.01686675; Eh

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