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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/SiW Si00W03O11-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.89994959; Eh
	19-Mar-2026	/SiW Si01W09O34-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.85818536; Eh
	20-May-2025	radical_interm_CF3_phenyl_ring_4-Ph-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-725.385704203; Eh
	20-May-2025	radical_Br_interm_4-phenyl-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2961.90060326; Eh
	20-May-2025	ts_SO2_release	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-3847.58564186; Eh
	20-May-2025	4-phenyl-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-388.043552454; Eh
	20-May-2025	radical_bromo	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-2573.83052617; Eh
	20-May-2025	product	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1185.55194921; Eh
	20-May-2025	BF4_anion	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-424.140232928; Eh
	2-Dec-2025	/Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-i02_1	Ritopecki, Milica	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-456.67824843; eV

Results 92011-92020 of 106051 (Search time: 0.056 seconds).