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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_3 7	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.19733136; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01248042; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/TMS/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-449.295104512; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-268.413460238; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-188.644648902; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2027.48159170; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/IC_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1878.31864583; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01031679; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/IC_3/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.01065991; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/IC_Me/IC_Me_2/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1878.31971964; Eh

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