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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-May-2025	sp_opt_²pent-TS_a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-977.0964716; Eh
	20-May-2025	opt_²pent-II_b	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-976.268718787; Eh
	20-May-2025	opt_²pent-II_a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-976.263874508; Eh
	20-May-2025	opt_²pent-TS_b	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-976.260579949; Eh
	20-May-2025	opt_²pent-TS_a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-976.257473760; Eh
	20-May-2025	pent-III_a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1274.12752032; Eh
	20-May-2025	pent-III_b	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1274.12760115; Eh
	19-Mar-2026	/AsMoW As01Mo06W05O39-3H-iso-1451673	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.34758732; Eh
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c3_124/Ni_Fe_N_din6_as_c3_124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.24228708; eV
	16-Jul-2024	/M_Fe_N_din6_s/M_Fe_N_din6_s_c2_01/Fe_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.45207430; eV

Results 86431-86440 of 104079 (Search time: 0.051 seconds).