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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP DZP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-2103.50675988; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-76.4198262053; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-188.572162436; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-268.320420768; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-268.239200692; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.02411117; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-76.4135297911; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1837.70094999; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06/Reactants/Al Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	-	-1569.43337974; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-1838.18506878; Eh

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