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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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/Alcohol_AcidityAnalysis/Ep_Alkoxide Ep_Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-267.774330709; 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/Alcohol_AcidityAnalysis/Free_Alkoxide/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1838.32577666; 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/Alcohol_AcidityAnalysis/Glycidol Glycidol	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-268.320420768; 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/Alcohol_AcidityAnalysis/Hydronium Hydronium	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-76.8258527410; Eh
1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide Hydroxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-75.8498961213; 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/Alcohol_AcidityAnalysis/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-76.4308087528; Eh
1-Dec-2017	/Extra_Calculations/Aldehyde Aldehyde	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.84787983; Eh
1-Dec-2017	/Extra_Calculations/Aldehyde/Int Int	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.94676310; Eh
1-Dec-2017	/Extra_Calculations/Aldehyde/Int/No_H No_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.92874871; Eh
1-Dec-2017	/Extra_Calculations/CCSD/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1828.29113506; Eh
1-Dec-2017	/Extra_Calculations/CCSD/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2091.97714525; Eh
1-Dec-2017	/Extra_Calculations/CyclohexeneOx_Tests/Al_OH2 Al_OH2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-1646.43417906; 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 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2220.10322495; 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

Showing results 1 to 20 of 701 next >