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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-scnincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1413.4603044; Eh
	29-Feb-2016	TS3a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-3793.31694359; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3/11 11	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01091243; Eh
	12-Feb-2019	sa-RhNi-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-342.62189515; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00710712; Eh
	8-May-2017	Pd-9-10	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-260.74613357; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 4	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.81842053; Eh
	28-Nov-2017	ol-CuPt-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-207.16391288; eV
	28-Nov-2017	ol-IrAu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-352.82546375; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.01248042; Eh

Results 21361-21370 of 104508 (Search time: 0.015 seconds).