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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_ts1/fe_n3c1_2_ts1_N5/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Single point	DFT	-	-660.36424778; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_oo/fe_n3c1_2_oo_N5/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-663.10548582; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts1/fe_n3c1_2_ts1_N3/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Single point	DFT	-	-660.96611522; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_2/fe_n3c1_2_ts1/fe_n3c1_2_ts1_N3/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Single point	DFT	-	-661.00496326; eV
	4-Sep-2024	/1L I9t_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-992.235662106; Eh
	4-Sep-2024	/1L I5_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-991.028717104; Eh
	21-Aug-2024	183W_NMR_(AsW9O33)2(VO)3	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-801.895022; eV
	21-Aug-2024	51V_NMR_(AsW9O33)2(VO)3	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-801.895022; eV
	21-Aug-2024	17O_NMR_(AsW9O33)2(VO)3	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	OPBE	TZP	-801.895022; eV
	26-Nov-2024	/fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_fs/fe_n3c1_1_fs_N3/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-661.36044949; eV

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