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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2023	B-Int4b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2588.13414469; Eh
27-Mar-2023	J	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4400.76234066; Eh
27-Mar-2023	H	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2855.30979102; Eh
31-Jul-2023	/M_P_SACs/M_sq_C5P2_d2/Cd_sq_C5P2_d2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-633.68409816; eV
6-Sep-2024	/BP86/W W06O22-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
6-Sep-2024	/BP86/W W06O22-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
25-Jun-2024	/Intermediates/Pd/111 C2HO2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Ru/0001 HO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Ru/0001 S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
25-Jun-2024	/Intermediates/Rh/111 C2HO_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

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