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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-45N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-486.78992840; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-55N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-496.50922561; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-49N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-329.56731751; eV
	14-Nov-2025	Tc2OCl10_triplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	B3LYP	-	-87.065951; eV
	26-Aug-2025	/semi_empirico/pm3/intermediario_OH opt_intermediario_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	PM3	-	-30.39557777; Eh
	26-Aug-2025	/semi_empirico/pm3/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	PM3	-	-7.43604822; Eh
	26-Aug-2025	/semi_empirico/pm3/OH opt_OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	PM3	-	-11.31886010; Eh
	25-Sep-2025	/HFIP_mechanism ts_methanol_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	DEF2SVP	-904.191725982; Eh
	25-Sep-2025	/side_reactions ts_ketone_formation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP	-864.321753430; Eh
	27-Aug-2025	/opt/cys cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-721.89851931; Eh

Results 83341-83350 of 104124 (Search time: 0.053 seconds).