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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/pt/111 pt-7801-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-377.50534089; eV
	30-Aug-2024	/sac-phos/din4 cy	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-940.78163449; eV
	30-Aug-2024	/sac rol2din2	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.55830449; eV
	19-Mar-2026	/AsMoW As01Mo07W05O40-0H-iso-16130522	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48411255; Eh
	30-Aug-2024	/sac din4	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.25772332; eV
	30-Aug-2024	/sac rol3	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-632.68991644; eV
	30-Aug-2024	/gas cybp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.54459621; eV
	30-Aug-2024	/gas ph	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.32526502; eV
	30-Aug-2024	/sac supp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.76014805; eV
	6-Sep-2024	/M06L/PMo P01Mo11O39-3H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 77311-77320 of 104126 (Search time: 0.046 seconds).