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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ol-IrCo-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-392.18665332; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 5	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.98163927; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 0	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01248042; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3 Glycidol_3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-307.747447502; Eh
	28-Nov-2017	ol-IrAg-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-336.09461387; eV
	28-Nov-2017	ol-CuRh-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-220.53957389; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-307.746396501; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/IC/Butanone Butanone	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.32464845; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/TMS/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-449.295104512; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-307.612159216; Eh

Results 21011-21020 of 104510 (Search time: 0.013 seconds).