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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PW P00W04O15-4H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.67743315; Eh
	26-Mar-2024	L2A5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.85314676; Eh
	26-Mar-2024	L2A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1872.38374465; Eh
	26-Mar-2024	L2TSA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1872.30160107; Eh
	26-Mar-2024	L2A1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1563.90952394; Eh
	26-Mar-2024	L2C1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.96385853; Eh
	26-Mar-2024	L2A2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1872.32933835; Eh
	7-Mar-2024	A4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1228.89794490; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c1/Ag_Fe_N_din6_s_c1 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.65375831; eV
	16-Jul-2024	/M_Fe_N_din6_s_c1/Ag_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	-	-610.67735694; eV

Results 52711-52720 of 104124 (Search time: 0.032 seconds).