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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/group3N/ni/111 ni-49N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-329.31497181; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-5601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-491.38066841; eV
	19-Mar-2026	/AsMoW As01Mo01W04O19-1H-iso-0	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-7.85685606; Eh
	2-Jul-2025	/Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_2_6	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-722.69462648; eV
	26-Aug-2025	/semi_empirico/pm3/OH2 opt_se-met_2OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	PM3	-	-42.01608532; Eh
	25-Sep-2025	/HFIP_mechanism TDDFT_EDA_complex	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-1123.8759893; Eh
	25-Sep-2025	/side_reactions sp_ts_water_protonation	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-632.9467318; Eh
	19-Mar-2026	/AsMoW As01Mo07W05O40-2H-iso-81480	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.35513554; Eh
	25-Sep-2025	/HFIP_mechanism TDDFT_2h	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-567.3126492; Eh
	25-Sep-2025	/HFIP_mechanism TDDFT_1a	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RPBEPBE; TD-FC	DEF2TZVP	-556.5531622; Eh

Results 82721-82730 of 104124 (Search time: 0.053 seconds).