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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Sep-2025	/HFIP_mechanism I10	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-789.225641705; Eh
	25-Sep-2025	/side_reactions I6	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-787.991102106; Eh
	25-Sep-2025	/HFIP_mechanism I11	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-115.639029217; Eh
	26-Aug-2025	/bases/aug_cc_pvtz_s_dispersao/OH2 opt_se-met_2OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-2633.16526186; Eh
	25-Sep-2025	/side_reactions I2	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-40.4889438849; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_2_4	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-723.46189902; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_2_2	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.23944714; eV
	25-Sep-2025	/side_reactions ts_methanol_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-671.515102491; Eh
	25-Sep-2025	/side_reactions ts_water_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-632.237964059; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_3_8	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-718.31860229; eV

Results 85811-85820 of 104079 (Search time: 0.051 seconds).