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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-3xN6-Ni-4xN6-7.41_15	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.20583223; eV
	26-Dec-2022	/Redox Nu__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-780.581577; Eh
	16-Sep-2022	/Cl_system i5-Cl-t-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.73547996; Eh
	16-Sep-2022	/MECP/MECP4/Cl SP-MECP4-Cl-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3220.6819532; Eh
	16-Sep-2022	/MECP/MECP5/Cat SP-MECP5-+-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3070.0724203; Eh
	6-Sep-2022	/Au(520)_reconstructions Rec1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-174.88544386; eV
	26-Dec-2022	/Redox HO_s2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-75.7737123; Eh
	26-Dec-2022	/Redox HO__SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-75.9348088; Eh
	16-Sep-2022	/Retention/MECP5trans MECP5-Cl-trans-s-SP	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G* GENECP*	-3569.8256095; Eh
	16-Sep-2022	/Cl_system i5-Cl-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G GENECP*	-3529.73547997; Eh

Results 22481-22490 of 101953 (Search time: 0.015 seconds).