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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/wB97XD/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1179.71369653; Eh
	30-Jan-2019	/Solv_Opt/wB97XD/Int_1 Int_1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1502.38481737; Eh
	30-Jan-2019	/Solv_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-311.044430760; Eh
	30-Jan-2019	/Solv_Opt/wB97XD/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RwB97XD	-	-11.5741245133; Eh
	30-Jan-2019	/Solv_Opt/wB97XD/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-188.572293711; Eh
	28-Jan-2019	Sys1_I1	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1658.80450655; Eh
	28-Jan-2019	Sys1_T4	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1549.33564186; Eh
	28-Jan-2019	Sys1_T5	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-1549.33220187; Eh
	21-Jun-2017	Ag-2321	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-167.11682035; eV
	21-Jun-2017	Ag-2322	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-166.11908480; eV

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