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 3914 to 3933 of 63047 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jul-2015	/Aniline/Catalyzed/TBD/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1107.79889054; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/Int2 Int2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80267324; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/Int3 Int3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80716653; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/Product P+TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1107.81485137; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1107.78721681; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/TS2_freq TS2-freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-1107.80702412; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/TS2_opt TS2-opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-1107.80702412; Eh
31-Jul-2015	/Aniline/Catalyzed/Water/2_Water/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-821.982125876; Eh
31-Jul-2015	/Aniline/Catalyzed/Water/2_Water/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-821.990039150; Eh
31-Jul-2015	/Aniline/Catalyzed/Water/2_Water/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	-	-	-0.472991347417; Eh
31-Jul-2015	/Aniline/Catalyzed/Water/2_Water/TS TS-Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-821.929548327; Eh
31-Jul-2015	/Aniline/Reactants/Aniline Aniline	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-287.500108754; Eh
31-Jul-2015	/Aniline/Reactants/Carbonate Propylene_Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-381.607577481; Eh
31-Jul-2015	/Aniline/Reactants/TBD TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-438.672387190; Eh
31-Jul-2015	/Aniline/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-76.4159746493; Eh
31-Jul-2015	/Aniline/Uncatalyzed/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-669.119578864; Eh
31-Jul-2015	/Aniline/Uncatalyzed/Product Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-669.111827429; Eh
31-Jul-2015	/Aniline/Uncatalyzed/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	-	-669.055307491; Eh
20-Nov-2021	aq-cp1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-115.3692526; Eh
20-Nov-2021	aq-cp1-h2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1037.6397157; Eh

Showing results 3914 to 3933 of 63047 < previous next >