Browsing by Author Garay Ruiz, Diego
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| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /2_butanol Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.536298860; Eh | ||
 | /2_butanol CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -188.573602703; Eh | ||
 | /2_butanol Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -422.137077728; Eh | ||
 | /2_butanol Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -248.261348984; Eh | ||
 | /2_butanol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.504254158; Eh | ||
 | /2_butanol Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.407687344; Eh | ||
 | /2_butanol tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -233.681379702; Eh | ||
 | /2_butanol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.516804959; Eh | ||
 | /2_butanol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.364210792; Eh | ||
 | /2_butanol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.497639823; Eh | ||
 | a_alkoxide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | 6-311G(D,P) | -3037.88878912; Eh | ||
 | a_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RB97D3 | 6-311G(D,P) | -3226.45700511; Eh | ||
 | /Acetone Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.537899828; Eh | ||
 | /Acetone CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -188.578066833; Eh | ||
 | /Acetone Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -422.137855509; Eh | ||
 | /Acetone Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -248.262686311; Eh | ||
 | /Acetone Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.504935797; Eh | ||
 | /Acetone Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.405620432; Eh | ||
 | /Acetone tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -233.679327457; Eh | ||
 | /Acetone TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-311G(D,P) | -670.516738538; Eh |