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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	screen_Au-h-rol3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1982.47620269; eV
	18-Sep-2019	screen_Au-epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2015.85303234; eV
	18-Sep-2019	screen_Au-epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2011.58230551; eV
	18-Sep-2019	screen_Au-gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2005.44602501; eV
	2-Aug-2018	MDsnap_trimer2_780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.73191924; eV
	1-Dec-2017	/NMR_IR/IR/wB97xD/CarbH_Eq/Restart Restart	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.89122380; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/Cyclohexane Cyclohexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.921468358; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/BP86 BP86	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-457.083650403; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/TBD_CO2/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-627.455792855; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/HCarb HCarb	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46121012; Eh

Results 4641-4650 of 104124 (Search time: 0.006 seconds).