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Showing results 14060 to 14079 of 63047 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Dec-2017	/Extra_Calculations/Dimer/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3408.32834581; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Alkoxide_1 Alkoxide_1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3408.31578666; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.91475031; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Carbonate/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-3596.85638493; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Carbonate_2 Carbonate_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.90848808; Eh
1-Dec-2017	/Extra_Calculations/Dimer/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.93615181; Eh
1-Dec-2017	/Extra_Calculations/Dimer/CC_H CC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.95457673; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Dimer Dimer	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3140.00099157; Eh
1-Dec-2017	/Extra_Calculations/Dimer/Ensemble Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.91471562; Eh
1-Dec-2017	/Extra_Calculations/Dimer/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3408.33778402; Eh
1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization Epoxide_Isomerization	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.86751737; 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/Epoxide_Isomerization/Alk_Isom/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.91703683; Eh
1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.91704141; 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/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL TS_Frozen_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.79189054; Eh
1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL/Frozen2_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1837.91468461; Eh
1-Dec-2017	/Extra_Calculations/Epoxide_Isomerization/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90513650; Eh
1-Dec-2017	/Extra_Calculations/IC_Isomerization IC_Isomerization	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.32770800; Eh
1-Dec-2017	/Extra_Calculations/IC_Isomerization/Alkoxide Alkoxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.22053409; Eh

Showing results 14060 to 14079 of 63047 < previous next >