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

Browsing by Subject Organometallic catalysis

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 1 to 20 of 270 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Dec-2022	/dispersion_interaction/pro-R Base_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.060322384; Eh
26-Dec-2022	/dispersion_interaction/pro-R Base_opt_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.1985184; Eh
26-Dec-2022	/dispersion_interaction/pro-R Base_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.1963873; Eh
26-Dec-2022	/dispersion_interaction/pro-R Complex_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.49145523; Eh
26-Dec-2022	/dispersion_interaction/pro-R Complex_opt_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.197126; Eh
26-Dec-2022	/dispersion_interaction/pro-R Complex_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.1496493; Eh
26-Dec-2022	/dispersion_interaction/pro-R TS_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.57192247; Eh
26-Dec-2022	/dispersion_interaction/pro-R TS_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.409343; Eh
26-Dec-2022	/dispersion_interaction/pro-S Base_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.061775508; Eh
26-Dec-2022	/dispersion_interaction/pro-S Base_opt_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.2001868; Eh
26-Dec-2022	/dispersion_interaction/pro-S Base_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.1980548; Eh
26-Dec-2022	/dispersion_interaction/pro-S Complex_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.48946261; Eh
26-Dec-2022	/dispersion_interaction/pro-S Complex_opt_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.1945566; Eh
26-Dec-2022	/dispersion_interaction/pro-S Complex_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.1554954; Eh
26-Dec-2022	/dispersion_interaction/pro-S TS_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.57552109; Eh
26-Dec-2022	/dispersion_interaction/pro-S TS_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2883.4170418; Eh
26-Dec-2022	/mechanism_and_profile/I0 I0-AR-1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1919.20906960; Eh
26-Dec-2022	/mechanism_and_profile/I0 I0-AR-1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8704643; Eh
26-Dec-2022	/mechanism_and_profile/I0 I0-AR-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1919.21271625; Eh
26-Dec-2022	/mechanism_and_profile/I0 I0-AR-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8726177; Eh

Showing results 1 to 20 of 270 next >