Browsing by Author Fondevila, Adiran J. De Aguirre
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| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | 1-octene | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -314.5914494; Eh | ||
 | 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G* | -1255.43774291; Eh | ||
 | 2-iodoacetanilide | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -451.2049853; Eh | ||
 | 3A_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1132.85998450; Eh | ||
 | 3B | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1275.56054450; Eh | ||
 | 3B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15747240; Eh | ||
 | 3B_bis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15498635; Eh | ||
 | 3Bbis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1275.55379673; Eh | ||
 | 3C | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1275.55947030; Eh | ||
 | 3C_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15625622; Eh | ||
 | A | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1125.34282948; Eh | ||
 | A_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1132.93419285; Eh | ||
 | Aryl_radical | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-311++G** | -439.7274623; Eh | ||
 | B | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1275.58678162; Eh | ||
 | B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.15473776; Eh | ||
 | /Beta-Hydride_Elimination 12 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -2095.2497108; Eh | ||
 | /Beta-Hydride_Elimination 4 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -2095.7334151; Eh | ||
 | /Beta-Hydride_Elimination TS-iodine-4-12 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -2095.6714676; Eh | ||
 | /Beta-Hydride_Elimination TS-NEt3-4-12 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -2388.2245222; Eh | ||
 | cod | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | 6-311++G** | -312.143059; Eh |