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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/BP86/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-76.4548959539; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.32769467; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.03021300; 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/CyclohexeneOx_Tests/Frozen_FromTS Frozen_FromTS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.02696966; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-268.296365635; Eh
	1-Dec-2017	/Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H Guess_TS_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1646.04672898; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.02519192; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Catalyst Catalyst	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1569.97320317; Eh
	1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.91703683; Eh

Results 10811-10820 of 104079 (Search time: 0.008 seconds).