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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3nch33-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-227.622401061; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-290.233325537; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-608.158363030; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 D-OOH-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2385.22880682; eV
	6-Nov-2020	H₂	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-6.76672399; eV
	7-Jun-2024	/Reactivity sphere75-3-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-fcc-2Pd1In-fixed-surface	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.77622114; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-fcc-2Pd1In-fixed	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.53501760; eV
	6-Jun-2021	/redCO2 InPd3(100)-H-hollow-sub-In	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.05762744; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-fcc-2Pd-In	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.54342341; eV

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