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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ir/100 C3H9N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-466.16877222; eV
	6-Sep-2024	/BP86/Mo Mo03O10-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Os/0001 C2H2O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Co/0001 H3N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.32221415; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.33845644; eV
	5-Sep-2023	/CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.42960494; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Pd_Fe_N_din6_s_c3_012 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.62359377; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Os_Fe_N_din6_s_c3_012 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.09977346; eV
	4-Jul-2024	B1Tiso	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3372.09671777; Eh

Results 55831-55840 of 104126 (Search time: 0.035 seconds).