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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf/110_a 110_a	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.63100867; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/config_0 config_0	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-20053.38609697; eV
	2-Jul-2025	/Bulk_structure/CuWO4_3/surf surf	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-724.86849630; eV
	2-Jul-2025	/Bulk_structure/H2/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-6.26179348; eV
	25-Sep-2025	/HFIP_mechanism I1a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-452.481261048; Eh
	25-Sep-2025	/HFIP_mechanism ²R1b	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-556.464430567; Eh
	25-Sep-2025	/HFIP_mechanism I1b	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-555.867446908; Eh
	25-Sep-2025	/HFIP_mechanism 2h	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-567.303294387; Eh
	25-Sep-2025	/HFIP_mechanism 1a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-556.674043057; Eh
	12-Nov-2025	/opt H2O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-76.40659938; Eh

Results 4581-4590 of 101953 (Search time: 0.005 seconds).