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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	TS1_minor_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1556113; Eh
	22-Jul-2025	of_TS-1e-rev-CH-sing_20250722194500	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.71718739171865; Eh
	20-May-2025	triplet_EDA_complex_chloro_trifluoromethylation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1733.78989323; Eh
	20-May-2025	TDDFT_EDA_complex_chloro_trifluoromethylation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-1733.810353; Eh
	20-May-2025	EDA_complex_chloro_trifluoromethylation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1733.82851291; Eh
	20-May-2025	radical_intermediate_Cl_4-phenyl-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-848.089817018; Eh
	20-May-2025	radical_CF3SO2	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-885.683487722; Eh
	20-May-2025	radical_intermediate_Cl_internal_carbon_4-phenyl-1-butene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-848.085890000; Eh
	20-May-2025	ts_SO2_release	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-1733.77690996; Eh
	20-May-2025	ts_Cl_migration	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-848.082647159; Eh

Results 11751-11760 of 12842 (Search time: 0.008 seconds).