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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2020	/OER/2IN6-Fe m	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-756.77739859; eV
	6-Aug-2020	/freq/intermediates/Ir/F hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-286.10008198; eV
	6-Aug-2020	/freq/intermediates/Ir/F fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-286.41916141; eV
	23-Feb-2021	Fe2-dim-pent-co	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2027.74799922; eV
	23-Feb-2021	Fe2_dim	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2107.49369983; eV
	17-Jul-2019	Fluorobenzene	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-331.465126634; Eh
	30-Sep-2021	/Water/TS_water ch3i-och2ch3-ts_6311+Gd-2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-205.906232515; Eh
	30-Sep-2021	/Water/TS_water ch3sh-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-593.302252179; Eh
	30-Sep-2021	/Water/TS_water ch3och2ch3-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-309.628661525; Eh
	30-Sep-2021	/Water/TS_water ch3och2ch3-i-ts_6311+Gd-112	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-

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