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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Feb-2022	/UiO66-Ce_(I_and_J) I-7	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1704.06280847; eV
	23-Feb-2022	/UiO66-Ce_(I_and_J) J-TS5-6	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1731.18413961; eV
	23-Feb-2022	/UiO66_(A) A-4	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1738.80723753; eV
	23-Feb-2022	/UiO66-Ti_(F) F-5	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1736.31513477; eV
	23-Feb-2022	/UiO66-Ti_(F) F-2	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1792.98042227; eV
	23-Feb-2022	/UiO66_(A) A-TS6-8	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1738.11609021; eV
	23-Feb-2022	/UiO66-H_(K_and_L) L-TS6-7	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1728.56742201; eV
	23-Feb-2022	/UiO66-Ti_(F) F-TS2-3	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1792.29630509; eV
	23-Feb-2022	/UiO66-Ti_(F) F-TS5-6	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Frequencies	DFT	-	-1735.69586621; eV
	23-Feb-2022	/UiO66-H_(K_and_L) L-5	Rellán-Piñeiro, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only	Geometry optimization	DFT	-	-1729.82670930; eV

Results 41-50 of 53 (Search time: 0.001 seconds).