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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c1_a_v2/Au_Fe_N_din4_x2_c1_a_v2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-631.35746797; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_a/Cd_Fe_N_din4_x2_c2_a sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.41645564; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_a/Cu_Fe_N_din4_x2_c2_a dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-632.21589784; eV
	19-Mar-2026	/AsMoW As01Mo08W03O39-3H-iso-12097731	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.22436286; Eh
	19-Mar-2026	/AsMoW As01Mo06W03O34-1H-iso-136380	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.26096212; Eh
	3-Feb-2025	prod-biphbiph	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-925.7900082; Eh
	3-Feb-2025	prod-biphcyc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-698.2754438; Eh
	3-Feb-2025	biph-radical	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-462.8019372; Eh
	3-Feb-2025	op-t	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-3600.5160374; Eh
	16-Jan-2026	/FG_dataset/aromatics/ni/111 ni-8a03-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.22965124; eV

Results 88641-88650 of 103542 (Search time: 0.051 seconds).