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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_2/fe_n3c1_2_ho2/fe_n3c1_2_ho2_N1/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.89428059; eV
	16-Jan-2026	/FG_dataset/group3N/pt/111 pt-49Na-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-361.41714821; eV
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo05O22-6H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo05O17-2H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-25N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-295.93541962; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-55N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-407.12935774; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-25N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-296.45301638; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-55N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-406.00439885; eV
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/Cl_SH opt_se-met_Cl-SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-3336.76632419; Eh
	26-Aug-2025	/funcionais/lpno/sp_lpno_geomb3lyp/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	-	aug-cc-pVTZ; cc-pVTZ/C	-3398.17204658; Eh

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