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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/NEBs Cu100_0_00ML-OHCO-CO_B-fs	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_263 disp_263	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60014034; eV
	26-Mar-2024	/redCO2 Ag(111)-(3x3)-BMIM(CH3)-CO2CH3-BMIM+H-C4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-294.98980147; eV
	6-Sep-2024	/BP86/Mo Mo09O38-18H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	pm3Aa	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-347.616006983; Eh
	7-Mar-2024	pm2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-231.869076975; Eh
	7-Mar-2024	pm2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-231.869242683; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.16087500; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.14482209; eV
	16-Jul-2024	/M_Fe_N_din6_s_c0/Fe_Fe_N_din6_s_c0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.16085337; eV

Results 53631-53640 of 104126 (Search time: 0.035 seconds).