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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 ²R3a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-788.545900029; Eh
	25-Sep-2025	/HFIP_mechanism ²R2a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-114.968625228; Eh
	25-Sep-2025	/HFIP_mechanism 3a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-555.463761349; Eh
	25-Sep-2025	/side_reactions ²R5a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	DEF2SVP	-39.8087122915; Eh
	25-Sep-2025	/side_reactions I8	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-116.047273498; Eh
	25-Sep-2025	/side_reactions I4	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-75.7750520653; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/OH opt_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-75.79035034; Eh
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-44S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-479.73377290; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-4411-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-480.93790038; eV
	16-Jan-2026	/FG_dataset/amides/pt/111 pt-13X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-318.53323891; eV

Results 82701-82710 of 104124 (Search time: 0.05 seconds).