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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	mech_Pt111_a5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.58765457; eV
	18-Sep-2019	mech_Pt111_a3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.92114410; eV
	18-Sep-2019	mech_Pt111_a1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-542.89462508; eV
	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/wB97xD/OMe/Glycidol_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-307.612159216; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2 Glycidol_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-307.745165095; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-307.612159216; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-307.747447502; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/TMS/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-449.197277534; Eh
	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

Results 4481-4490 of 104124 (Search time: 0.005 seconds).