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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_e/Zn_Fe_N_din4_x2_c2_e sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-629.17618259; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_c/Cd_Fe_N_din4_x2_c2_c sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-628.43504558; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c1/Cd_Fe_N_din6_s_c1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.55936327; eV
	6-Sep-2024	/B3LYP/Mo Mo05O22-6H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo03O10-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo05O17-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo07O24-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ru/0001 ru-49N7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-501.51893140; eV
	16-Jan-2026	/FG_dataset/aromatics/ir/111 ir-8a01-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-519.62265405; eV
	2-Sep-2025	/Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_Br_H_PhBOH3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1186.90524610; eV

Results 85671-85680 of 104079 (Search time: 0.054 seconds).