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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/redCO2 Cu(110)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.63857881; eV
	17-Jul-2022	/redCO2 Cu(110)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-126.22986276; 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	/gas tbu	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-214.13711668; eV
	30-Aug-2024	/gas cy	Loveday, Oliver	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-291.65084564; 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 P02Mo05O23-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	27-Jul-2024	/Ni_110/TS TS_CO2__CO+O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-459.32487865; eV
	10-Jul-2023	c2h2-PtCl-keto4-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1981.14518757; eV
	10-Jul-2023	PtCl2-edge-cooh	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2384.61476861; eV

Results 361-370 of 100136 (Search time: 0.003 seconds).