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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	TS(III-IV)-P	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2204.40465758; Eh
	19-Mar-2026	/SiW Si00W02O07-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.03012067; Eh
	2-Jul-2025	/Bulk_structure/INCAR_config_5 U_6_8	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-733.55784435; eV
	2-Jul-2025	/Bulk_structure/INCAR_config_5 U_7_2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-733.55784417; eV
	2-Jul-2025	/Bulk_structure/INCAR_config_5 U_7_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-733.55784419; eV
	2-Jul-2025	/Bulk_structure/INCAR_config_5 U_7_4	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-733.55784435; eV
	6-Sep-2024	/B3LYP/Ta Ta02O7-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/W W05O19-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g/Cu_Fe_N_din4_x2_c2_g sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-632.27253434; eV
	2-Jul-2025	/Bulk_structure/CuWOx/O_vacc O_vacc	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-91.33761901; eV

Results 85641-85650 of 104079 (Search time: 0.051 seconds).