Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /Aniline/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -669.055307491; Eh | ||
 | /Aniline/Uncatalyzed/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -669.111827429; Eh | ||
 | /Aniline/Uncatalyzed/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -669.119578864; Eh | ||
 | /Aniline/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -76.4159746493; Eh | ||
 | /Aniline/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -438.672387190; Eh | ||
 | /Aniline/Reactants/Carbonate Propylene_Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -381.607577481; Eh | ||
 | /Aniline/Reactants/Aniline Aniline | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -287.500108754; Eh | ||
 | /Aniline/Catalyzed/Water/2_Water/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | - | - | -0.472991347417; Eh | ||
 | /Aniline/Catalyzed/Water/2_Water/TS TS-Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -821.929548327; Eh | ||
 | /Aniline/Catalyzed/Water/2_Water/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -821.990039150; Eh | ||
 | /Aniline/Catalyzed/Water/2_Water/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -821.982125876; Eh | ||
 | /Aniline/Catalyzed/TBD/TS2_freq TS2-freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.80702412; Eh | ||
 | /Aniline/Catalyzed/TBD/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.80267324; Eh | ||
 | /Aniline/Catalyzed/TBD/Final_Product Final-Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -669.107612504; Eh | ||
 | /Aniline/Catalyzed/TBD/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.79889054; Eh | ||
 | /Aniline/Catalyzed/TBD/TS2_opt TS2-opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.80702412; Eh | ||
 | /Aniline/Catalyzed/TBD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.78721681; Eh | ||
 | /Aniline/Catalyzed/TBD/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.80716653; Eh | ||
 | /Aniline/Catalyzed/TBD/AD AD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.81629772; Eh | ||
 | /Aniline/Catalyzed/TBD/Product P+TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -1107.81485137; Eh | ||
 | /Butylamine/Reactants/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -381.608334345; Eh | ||
 | /Butylamine/Reactants/TBD TBD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -438.674054269; Eh | ||
 | /Butylamine/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -76.4148457802; Eh | ||
 | /Butylamine/Reactants/Butylamine Butylamine | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -213.733449361; Eh | ||
 | /Butylamine/Catalyzed/Water/2_Water/TS TS-2Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | - | -748.175032788; Eh |
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