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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Solv_Opt/B3LYP/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-1180.00895607; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1691.38679517; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-1691.39300238; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1691.38376731; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-311.145005552; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	-	-11.5663988041; Eh
	30-Jan-2019	/Solv_Opt/B3LYP/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-188.636550414; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1179.96661661; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-311.136170372; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1691.31212687; Eh

Results 11-20 of 107 (Search time: 0.002 seconds).