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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
25-Jun-2024	/Intermediates/Rh/111 C2H4O_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Pd/111 C2H4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Ru/0001 CH2O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
18-Jun-2024	/Transition_states/Ir/111 2323-2224	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Ir/111 CHO_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
18-Jun-2024	/Transition_states/Ir/111 2101-2001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
6-Sep-2024	/BP86/W W07O24-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
6-Sep-2024	/BP86/W W07O24-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
7-Mar-2024	SP_A4d	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD LANL2DZ GENECP	-1576.5166779; Eh
14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-S-CO2_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-

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