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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Gas_Opt/wB97XD/Int2_l Int2_l	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1690.88640089; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1179.67043638; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-311.035464273; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Epoxyhexane/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-311.0392238; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Iodide/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-11.5735193; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-188.5791258; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-188.576708265; Eh
	17-Apr-2019	/CeO2_surfaces CeO2_110_3x4	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1453.41194058; eV
	17-Apr-2019	/CeO2_surfaces CeO2_110_2x3	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-726.70294359; eV
	30-Jan-2019	/Gas_Opt/wB97XD/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G**	-1502.27000615; Eh

Results 4251-4260 of 104124 (Search time: 0.005 seconds).