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Item hits:

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_D3BJ/Reactants/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-268.418815574; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide Free_Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.30234736; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-76.4547664782; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-2104.02860710; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	-	-2103.15716984; Eh
	1-Dec-2017	/Extra_Calculations/Ligand_BasicityAnalysis/TS_H TS_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1646.40395890; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.09532079; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen/Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2220.08692276; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M06 M06	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	-	-2102.65822063; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Al Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1570.57266550; Eh

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