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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Fe_Fe_N_din6_s_c3_024 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.11595210; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Fe_Fe_N_din6_s_c3_024 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.05058718; eV
	26-Aug-2024	geom55_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4612683; Eh
	26-Aug-2024	geom27_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1455137; Eh
	26-Aug-2024	geom160_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7816626; Eh
	6-Sep-2024	/PBE/W W06O22-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.77334841; Eh
	6-Sep-2024	/B3LYP/PMo P00Mo03O09-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	18-Jun-2024	/Transition_states/Co/0001 2511-2411	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Fe_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.05059973; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_275 disp_275	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60745273; eV

Results 73781-73790 of 104128 (Search time: 0.044 seconds).