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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_4 2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00710847; Eh
	18-Sep-2019	screen_Pt-din4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1988.88901113; eV
	18-Sep-2019	screen_Pt-h-rol3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1983.06394196; eV
	18-Sep-2019	screen_Pt-gra	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2007.09831159; eV
	18-Sep-2019	screen_Pt-epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2013.51210776; eV
	18-Sep-2019	screen_Pt-epo2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2017.95291368; eV
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_3 Glycidol_3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-307.742373416; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OH/Glycidol/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-268.406692065; Eh
	11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEHCHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-3179.73984370; Eh
	29-Feb-2016	TS2b1-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1998.46591277; Eh

Results 20681-20690 of 104510 (Search time: 0.012 seconds).