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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/Ligand_BasicityAnalysis/Al_OH Al_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1646.41511045; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/H_Cat H_Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1570.38891645; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2220.06742066; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH Frozen_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10343000; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Al Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1570.49307571; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom/Next Next	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2219.99057241; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.27126818; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ B3LYP_D3BJ	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-2104.11753328; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.534404103; Eh
	1-Dec-2017	/Extra_Calculations/Ligand_BasicityAnalysis/Al_OH2 Al_OH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1646.43417906; Eh

Results 10801-10810 of 104079 (Search time: 0.008 seconds).