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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch3nch-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-146.511336787; Eh
	26-Feb-2024	ch3br-co-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-166.397471729; Eh
	26-Feb-2024	ch3br-ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-93.0563348341; Eh
	26-Feb-2024	ch3br-s-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-451.529046429; Eh
	29-Jan-2024	Ta_Int0_LB	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	23-Jul-2025	/TiO2(110)/Amidines/Acetimidamide/hollow_M5c-Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1140.11229945; eV
	3-Feb-2023	/OD-Cu_sites s9	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1826.74256157; eV
	3-Feb-2023	/OD-Cu_sites s8_O	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1833.68183521; eV
	3-Feb-2023	/Cu111_vac Cu111-2V_Cu	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-280.44923063; eV
	30-Nov-2022	/Profiles/m-ZnZrOx m-ZnZrOx-r04a04c	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-471.78593295; eV

Results 40941-40950 of 103928 (Search time: 0.025 seconds).