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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_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_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	-	-661.16994630; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N3/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-661.13497956; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N1/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.35775721; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N3/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.18820002; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N5/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.16991548; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ho2/fe_n3c1_1_ho2_N3/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-661.56816380; eV
	21-Aug-2024	17O-NMR_B-α-AsV3W9O39	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZ2P	-462.009189; eV
	21-Aug-2024	183W-NMR_B-α-AsV3W9O39	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-455.214001; eV
	21-Aug-2024	51V-NMR_B-α-AsV3W9O39	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-455.214001; eV
	21-Aug-2024	17O-NMR_A-α-AsV3W9O40	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-460.104500; eV

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