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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/opt/intermediates/Ni/CHF fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-204.73637632; eV
	6-Aug-2020	/opt/intermediates/Ir/F fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-310.39632577; eV
	12-Feb-2019	sa-IrPt-2001	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-421.98618372; eV
	21-Jul-2020	TS-entLL1	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-11056.6675045; Eh
	21-Jul-2020	TS-entLL2	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-11056.6823961; Eh
	18-Sep-2019	screen_Au-pristine	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2006.81238139; eV
	5-May-2020	XPS-4R-red-O-1s-406	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1943.28680629; eV
	28-Nov-2017	ol-RuPt-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-425.04434990; eV
	28-Nov-2017	ol-ZnAg-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-70.11807478; eV
	28-Nov-2017	ol-OsFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-493.93423945; eV

Results 20361-20370 of 103542 (Search time: 0.013 seconds).