ioChem-BD Browse - Institute of Chemical Research of Catalonia: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 13516 to 13535 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2016	/Dimer/Al_Me_I/Poly/IC_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3477.87664043; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Int_p Int_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3477.82794634; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Int_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3477.88596237; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3477.83610538; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Product/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3477.89073195; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Scans/Scan2 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.94262806; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Scans/Scan2/Sum Sum	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.93054392; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/Scans/Scan_isom Scan_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3177.93879761; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/TS_p TS_p	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3477.79884247; Eh
17-Oct-2016	/Dimer/Al_Me_I/Poly/TS_p/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3477.85550037; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CAT CAT	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1179.50195175; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CAT/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1179.51994782; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CHO CHO	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-309.725460839; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CHO/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-309.728908968; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.535124368; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/CO2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-188.537154122; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/Dimer Dimer	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2658.21873942; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/Dimer/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2658.23692326; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-11.4927518707; Eh
17-Oct-2016	/Dimer/Al_Me_I/Reactants/Iodide/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-11.5865849346; Eh

Showing results 13516 to 13535 of 63196 < previous next >