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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/bases/aug_cc_pvtz_s_dispersao/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-2557.06749807; Eh
	26-Aug-2025	/bases/aug_cc_pvtz_s_dispersao/OH opt_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	aug-cc-pvtz	-75.83619550; Eh
	26-Aug-2025	/bases/aug_cc_pvtz_s_dispersao/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	aug-cc-pvtz	-398.86628620; Eh
	27-Aug-2025	/opt/const_cys+sh cys+sh	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-3202.11707902; Eh
	25-Sep-2025	/HFIP_mechanism ts_rad_OMe_release	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-567.437357890; Eh
	25-Sep-2025	/side_reactions ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-671.424977076; Eh
	25-Sep-2025	/HFIP_mechanism ts_HFIP_regeneration	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-1345.01529455; Eh
	25-Sep-2025	/side_reactions ts_rad_HFIP_change	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-788.493143114; Eh
	25-Sep-2025	/side_reactions ts_methane_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-596.263157045; Eh
	19-Mar-2026	/AsMoW As01Mo03W06O31-2H-iso-25212	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.72255970; Eh

Results 84571-84580 of 104079 (Search time: 0.051 seconds).