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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/CyclohexeneOx_Tests/Before/Scan2/Zoom/Frozen_OH Frozen_OH	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10313125; Eh
	1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/Guess_TS_FAIL Guess_TS_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1837.90139908; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-2220.02941249; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom1 Zoom1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.02228071; Eh
	1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10322495; Eh
	1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom Alk_Isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.92838282; Eh
	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/From_Back/Scan/Zoom2 Zoom2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.01079469; 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

Results 391-400 of 447 (Search time: 0.003 seconds).