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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.02546424; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/TBD/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -1034.04596972; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -748.234582789; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/2_Water/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -748.214349336; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/Water/1_Water/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -671.778638701; Eh | ||||
31-Jul-2015 | /Butylamine/Reactants/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -381.608334345; Eh | ||||
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 | /Butylamine/Reactants/Butylamine Butylamine | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -213.733449361; Eh | ||||
31-Jul-2015 | /Butylamine/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -438.674054269; Eh | ||||
31-Jul-2015 | /Butylamine/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -76.4148457802; Eh |
Results 11-20 of 29 (Search time: 0.001 seconds).