Browsing by Author Mudarra, Ángel Luís
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| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | DMF | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(d,p) | -248.371944771; Eh | ||
 | /DMF_solvent 4a_dimer_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -3193.24580396; Eh | ||
 | /DMF_solvent 4a_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -1596.59237767; Eh | ||
 | /DMF_solvent 4b-ani_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -822.211547005; Eh | ||
 | /DMF_solvent 4b-cat-I_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -2370.97819770; Eh | ||
 | /DMF_solvent 4b-cat-II_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -2867.89993197; Eh | ||
 | /DMF_solvent 4b-ionpair_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -3441.68688851; Eh | ||
 | /DMF_solvent Bc-Ligand_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1112.00363093; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-1_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -248.438223841; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-2_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -496.885751227; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-3_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -745.332803858; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-4_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -993.785438959; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-5_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1242.23522534; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-6_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1490.68909612; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-7_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1739.14073511; Eh | ||
 | /DMF_solvent/Cluster_DMF Cluster-8_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1987.58958653; Eh | ||
 | /Hydrogen_substituent_(R=H) 3I0ad-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | LANL2DZ; 6-31G(d) | -2194.42346857; Eh | ||
 | /Hydrogen_substituent_(R=H) 3I1-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | LANL2DZ; 6-31G(d) | -2194.48580334; Eh | ||
 | /Hydrogen_substituent_(R=H) 3I8-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | LANL2DZ; 6-31G(d) | -2194.49637548; Eh | ||
 | /Hydrogen_substituent_(R=H) I10-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | LANL2DZ; 6-31G(d) | -2194.50962439; Eh |