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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 27-May-2024 | SbW9_TS-H | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
 | 27-May-2024 | PW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 27-May-2024 | PW9_TS-H | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - |
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- 58 Polyoxometalates
- 35 Zirconium
- 23 Titanium
- 12 Alkenes
- 11 Dehydrogenation
- 11 Peroxides
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