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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Pd_Fe_N_din6_s_c3_012 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Pt_Fe_N_din6_s_c3_012 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	4-Jul-2024	SP_A2S-iso	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.3822956; Eh
	4-Jul-2024	SP_A1T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.5346808; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H11N_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-482.72069400; eV
	25-Jun-2024	/Intermediates/Ir/100 CH4S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.41582300; eV
	6-Sep-2024	/BP86/Mo Mo04O18-6H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.44953269; eV
	5-Sep-2023	/CuZrOx/CuZrO₂ Cu-ZrO₂-conf1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.38868314; eV
	5-Sep-2023	/CuZrOx/CuZrO₂ Cu-ZrO₂-conf4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-438.38819572; eV

Results 55731-55740 of 104126 (Search time: 0.038 seconds).