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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/aromatics2/ni/111 ni-97N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.73626009; eV
	8-Apr-2025	/Reactivity O5__sphere75-8-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere75-7-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere75-8-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Apr-2025	/Reactivity O5__sphere75-8-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	26-Nov-2025	/sulfate_proj/Cu/111/SO4/TTT/lsolvf lsolvf	Panja, Suraj	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Single point	DFT	-	-321.21083104; eV
	26-Nov-2025	/sulfate_proj/Cu/100/CO/B/freq freq	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-336.25288709; eV
	16-Jan-2026	/FG_dataset/aromatics2/os/0001 os-97N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-636.68969143; eV
	19-Mar-2026	/AsMoW As01Mo09W03O40-1H-iso-131846552	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.29955452; Eh
	19-Mar-2026	/AsMoW As01Mo05W04O34-0H-iso-15369	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.27905233; Eh

Results 90081-90090 of 103542 (Search time: 0.047 seconds).