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Showing results 18640 to 18659 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2019	/Gas_Opt/M06_2X/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1690.4719557; Eh
30-Jan-2019	/Gas_Opt/M06_2X/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G**	-1690.41348352; Eh
30-Jan-2019	/Gas_Opt/M06_2X/TS_isom/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1690.474025; Eh
30-Jan-2019	/Gas_Opt/wB97XD/CC CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-499.641728548; Eh
30-Jan-2019	/Gas_Opt/wB97XD/CC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-499.6520499; Eh
30-Jan-2019	/Gas_Opt/wB97XD/FC FC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1679.36538643; Eh
30-Jan-2019	/Gas_Opt/wB97XD/FC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1679.387593; Eh
30-Jan-2019	/Gas_Opt/wB97XD/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1490.76476308; Eh
30-Jan-2019	/Gas_Opt/wB97XD/IC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1490.7802481; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1502.30301043; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1502.3602408; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1690.88918522; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1690.9475723; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int2_l Int2_l	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1690.88640089; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Int2_l/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1690.9488795; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G**	-1179.67043638; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Cat/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1179.6893983; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-188.576708265; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Reactants/CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-188.5791258; Eh
30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-311.035464273; Eh

Showing results 18640 to 18659 of 63196 < previous next >