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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jul-2024	SP_A1S	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.5330281; Eh
	26-Aug-2024	geom68_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4074749; Eh
	25-Jun-2024	/Intermediates/Ir/100 CH2S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-419.04734879; eV
	6-Sep-2024	/BP86/Mo Mo04O13-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Co/0001 1312-1212	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 1301-1201	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	5-Sep-2023	/CuZrOx/CuZrO₂ Cu-ZrO₂-conf3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.99729574; eV
	5-Sep-2023	/CuZrOx/CuZrO₂ Cu-ZrO₂-conf2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.74857603; eV
	5-Sep-2023	/ZnZrOx Zn₄ZrOx-p2x2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1735.84649874; eV
	4-Jul-2024	SP_A3T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.3738214; Eh

Results 55011-55020 of 104126 (Search time: 0.036 seconds).