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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Sep-2024	/M06L/V V06O18-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
6-Sep-2024	/PBE/Mo Mo04O18-7H	Buils, Jordi	ADF; 2019	Single point	PBE	TZP	-
18-Jun-2024	/Transition_states/Cd/0001 2201-2101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
8-Jan-2024	cu3-pic-opiv2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-2981.9375125; Eh
8-Jan-2024	cu2-pic-opiv2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2982.1654913; Eh
8-Jan-2024	cu2-morph-pich	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2923.3842154; Eh
8-Jan-2024	cu2-pic	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2634.9773204; Eh
8-Jan-2024	cu3-opiv2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2333.5441985; Eh
10-May-2024	TO	Pisanu, Federico	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1241.87416378; Eh
13-May-2024	/Phosphomolybdates P02Mo05O23-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.52183505; Eh

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