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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2020 | 3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 27-May-2024 | PW9_Ti-Oallyl-OOH_HOSi | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | PW9_TS-Otrans | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
 | 27-May-2024 | PW9_TS-Ole | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
 | 27-May-2024 | SbW9_Ti-Oallyl-OOH_HOSi | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | SbW9_TiOO_OH-Si | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | SbW9_TS-Ole | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | GENECP | - | |||
 | 27-May-2024 | PW9_TiOO_OH-Si | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | SbW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | SbW9_TS_Otrans | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - |
Results 11-20 of 23 (Search time: 0.0 seconds).
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Subject
- 23 Epoxidation
- 12 Alkenes
- 11 Dehydrogenation
- 11 Peroxides
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- 23 Gaussian
Calculation type