Browsing by Author García-Padilla, Eduardo
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -830.276396598; Eh | |||
 | 26-Mar-2024 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -905.209831685; Eh | |||
| 7-Mar-2024 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ SDD GENECP | -1113.13463765; Eh | |||
 | 29-Jul-2024 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -944.532403688; Eh | |||
| 7-Mar-2024 | A10 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ SDD GENECP | -1228.89360953; Eh | |||
| 7-Mar-2024 | A11 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.728269824; Eh | |||
| 7-Mar-2024 | A12 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.782475217; Eh | |||
| 7-Mar-2024 | A14 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ SDD GENECP | -1344.63821974; Eh | |||
| 7-Mar-2024 | A15 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ SDD GENECP | -1113.19125741; Eh | |||
| 7-Mar-2024 | A16 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.316954450; Eh | |||
| 7-Mar-2024 | A17 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.720817530; Eh | |||
| 7-Mar-2024 | A18 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.376525313; Eh | |||
| 7-Mar-2024 | A18b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.377626943; Eh | |||
| 7-Mar-2024 | A19 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.793502405; Eh | |||
| 7-Mar-2024 | A19b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* LANL2DZ GENECP | -516.794341902; Eh | |||
 | 4-Jul-2024 | A1bT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82597482; Eh | |||
 | 4-Jul-2024 | A1bT-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82597494; Eh | |||
 | 4-Jul-2024 | A1S | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82848950; Eh | |||
 | 4-Jul-2024 | A1S-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82848952; Eh | |||
 | 4-Jul-2024 | A1T | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82170288; Eh |