Browsing by Author Díaz-Ruiz, Marina
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2022 | ac-gly-o | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -436.8168759; Eh | |||
 | 27-Jun-2022 | ac-gly-oh | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -437.2881419; Eh | |||
 | 27-Jun-2022 | aco | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -228.7083556; Eh | |||
 | 27-Jun-2022 | acoh | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -229.1905467; Eh | |||
 | 27-Jun-2022 | arene | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -882.3157067; Eh | |||
 | 2-Aug-2022 | B-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.5472129; Eh | |||
 | 3-Feb-2025 | biph-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -462.8019372; Eh | |||
 | 8-Jan-2024 | Br-radical | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2574.1912985; Eh | |||
 | 3-Feb-2025 | br-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2574.1914101; Eh | |||
 | 8-Jan-2024 | Br-radical-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2574.1888271; Eh | |||
 | 8-Jan-2024 | Br2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -5148.4584735; Eh | |||
 | 8-Jan-2024 | Br2-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -5148.4547227; Eh | |||
 | 8-Jan-2024 | bromide | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2574.3981992; Eh | |||
 | 8-Jan-2024 | bromide-water | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2574.3970351; Eh | |||
 | 3-Feb-2025 | bromobiphenyl | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3037.1183927; Eh | |||
 | 3-Feb-2025 | bromocyclohexane | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2809.6215927; Eh | |||
 | 2-Aug-2022 | C-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.5442061; Eh | |||
 | 8-Jan-2024 | cu1-opiv | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1987.2389943; Eh | |||
 | 8-Jan-2024 | cu1-prod | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2922.3147105; Eh | |||
 | 8-Jan-2024 | cu2-morph-pic | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2575.6637937; Eh |