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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2025	/single_point_recalculations_Eel/T25 Mo07O24-0H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	2-Jul-2025	/Bulk_structure/H2O/phonopy/disp_018 disp_018	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42947838; eV
	2-Jul-2025	/Bulk_structure/H2O/phonopy/disp_017 disp_017	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42954383; eV
	2-Jul-2025	/Bulk_structure/H2O/phonopy/disp_016 disp_016	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42935178; eV
	2-Jul-2025	/Bulk_structure/H2O/phonopy/disp_015 disp_015	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42921312; eV
	2-Jul-2025	/Bulk_structure/H2O/phonopy/disp_002 disp_002	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-14.42638006; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N1/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-663.12029174; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_4/fe_n3c1_4_oo/fe_n3c1_4_oo_N5/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-663.10466121; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts2/fe_n3c1_2_ts2_N5/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.37924800; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ts1/fe_n3c1_3_ts1_N5/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-660.88503494; eV

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