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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 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
	25-Sep-2025	/side_reactions water	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-76.3653786949; Eh
	26-Aug-2025	/bases/aug_cc_pvtz/H3O opt_H3O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-76.69894691; Eh
	22-Sep-2025	/References/HSE-13_D3 CO	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-16.30992621; eV
	19-Mar-2026	/AsMoW As02Mo02W03O23-1H-iso-0	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-9.39853392; Eh
	25-Sep-2025	/side_reactions ²R4a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-788.567431155; Eh

Results 82691-82700 of 104124 (Search time: 0.05 seconds).