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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 8	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.95290279; Eh
	28-Nov-2017	ol-IrCo-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-384.07138388; eV
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1838.32362669; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4/10 10	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.98621886; Eh
	18-Sep-2019	coke_g1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-685.93881993; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/IC_Me/IC_Me_3/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1878.31895931; Eh
	18-Sep-2019	coke_p1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-688.40516896; eV
	18-Sep-2019	coke_pclean	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.57191753; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/IC_2/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.01614752; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-307.746396501; Eh

Results 21371-21380 of 104508 (Search time: 0.014 seconds).