Browsing by Author Mudarra, Ángel Luís
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| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | Ph-rad | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(d,p) | -231.388259783; Eh | ||
 | PhCF3 | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(d,p) | -569.029781789; Eh | ||
 | PhI | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RM06 | SDD; 6-31+G(d,p) | -242.860981882; Eh | ||
 | PhI-rad-neg | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | UM06 | SDD; 6-31+G(d,p) | -242.964613548; Eh | ||
 | /THF_solvent 4a_dimer_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -3193.24057977; Eh | ||
 | /THF_solvent 4a_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -1596.59228271; Eh | ||
 | /THF_solvent 4b-ani_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -822.204516291; Eh | ||
 | /THF_solvent 4b-cat-I_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -2370.97792954; Eh | ||
 | /THF_solvent 4b-cat-II_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -2835.78194900; Eh | ||
 | /THF_solvent 4b-cat-III_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -1723.72355651; Eh | ||
 | /THF_solvent 4b-cat-IV_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -2603.37997052; Eh | ||
 | /THF_solvent 4b-cat-V_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -1723.68709056; Eh | ||
 | /THF_solvent 4b-cat-VI_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -611.661228919; Eh | ||
 | /THF_solvent 4b-cat-VII_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -1076.47003132; Eh | ||
 | /THF_solvent 4b-ionpair_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | SDD; 6-31G(d) | -3425.62699103; Eh | ||
 | /THF_solvent Bc-Ligand_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -1112.00383035; Eh | ||
 | /THF_solvent/Clusters_THF Cluster-1_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -232.381992893; Eh | ||
 | /THF_solvent/Clusters_THF Cluster-2_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -464.765044999; Eh | ||
 | /THF_solvent/Clusters_THF Cluster-3_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -697.158312519; Eh | ||
 | /THF_solvent/Clusters_THF Cluster-4_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | RwB97XD | 6-31G(d) | -929.550840310; Eh |