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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2025	Cs_Tc(III)	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-926.926315; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-6611-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-507.97414072; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-6601-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-501.11833883; eV
	27-Aug-2025	/opt/Se_OH_cys const_Se_OH_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-3278.08783316; Eh
	27-Aug-2025	/opt/Se_OH_cys sp_Se_OH_cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-3278.39187403; Eh
	25-Sep-2025	/HFIP_mechanism sp_ts_I1a_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-1009.4861236; Eh
	25-Sep-2025	/HFIP_mechanism sp_ts_rad_OMe_release	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-568.093562; Eh
	25-Sep-2025	/side_reactions sp_ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-672.1756554; Eh
	25-Sep-2025	/HFIP_mechanism sp_ts_HFIP_regeneration	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-1346.571787; Eh
	25-Sep-2025	/side_reactions sp_ts_methane_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-596.9228271; Eh

Results 85831-85840 of 104079 (Search time: 0.05 seconds).