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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2024	/sac-phos/rol2din2 cy	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-919.11564723; eV
	30-Aug-2024	/sac-phos/din4 tbubp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-935.08536382; eV
	30-Aug-2024	/sac-phos/din4 cybp	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-986.75772136; eV
	30-Aug-2024	/sac-phos/din4 ph	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-871.40492513; eV
	30-Aug-2024	/sac-phos/din4 tbu	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-863.11096943; eV
	30-Aug-2024	/sac-phos/rol3 tbu	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-848.86601622; eV
	19-Mar-2026	/AsMoW As01Mo06W05O39-3H-iso-20162883	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.34901393; Eh
	19-Mar-2026	/AsMoW As01Mo02W07O31-1H-iso-30840	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.83383027; Eh
	6-Sep-2024	/B3LYP/PMo P00Mo03O09-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	19-Nov-2024	/Ag/111/K_3_H2O/NEB/HCOO+H2O_e_HCOOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-262.05555084; eV

Results 79041-79050 of 104126 (Search time: 0.045 seconds).