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Browsing by Author González Fabra, Joan

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Showing results 41 to 60 of 1735 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Oct-2017	/2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_2 V_O2_H2O_0_2	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
18-Oct-2017	/2V/V_Oxidation/V_O2_H2O/V_O2_H2O_1_1 V_O2_H2O_1_1	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
31-Jul-2015	/Aniline/Catalyzed/TBD/AD AD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-1107.81629772; Eh
31-Jul-2015	/Aniline/Catalyzed/TBD/Final_Product Final-Product	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	-	-669.107612504; Eh
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

Showing results 41 to 60 of 1735 < previous next >