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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jul-2024	A2S-iso	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	ONIOM; B3LYP; UFF	DUMMY MIXED	-5632.78450700; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H10O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-476.69759400; eV
	6-Sep-2024	/BP86/Mo Mo02O07-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Co/0001 CH3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 2322-2223	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 2312-2212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/Cu-ZnZrOx Cu₂-dep-Zn₅ZrOx-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1720.04303643; eV
	5-Sep-2023	/Cu-ZnZrOx Cu-dep-Zn₄ZrOx-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1737.08528535; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H8O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-469.35655998; eV
	25-Jun-2024	/Intermediates/Ir/100 C4H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-469.60073044; eV

Results 55231-55240 of 104126 (Search time: 0.033 seconds).