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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom171_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0188983; Eh
	26-Aug-2024	geom5_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.9061167; Eh
	26-Aug-2024	geom109_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5284727; Eh
	6-Sep-2024	/PBE/Nb Nb09O27-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.72478786; Eh
	26-Aug-2024	geom29_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9117968; Eh
	25-Apr-2024	/Ag/110/K_3_H2O/CO2 sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-254.62303037; eV
	25-Apr-2024	/Ag/110/K_3_H2O/CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-245.78313996; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Ru_Fe_N_din6_s_c4_0134 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.98745920; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Rh_Fe_N_din6_s_c4_0134 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-615.94568157; eV
	6-Sep-2024	/PBE/Nb Nb08O25-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.77938308; Eh

Results 73061-73070 of 104128 (Search time: 0.044 seconds).