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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_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 | PW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 24-Jul-2024 | model_MOF-545 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | GEN | -6536.16207019; Eh | |||
 | 24-Jul-2024 | SiW12 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -4114.99612714; Eh | |||
 | 27-May-2024 | SbW9_TiOOH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | - | |||
 | 24-Jul-2024 | W10 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3087.50863636; Eh |
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- 30 Polyoxometalates
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- 20 CO2RR
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- 20 Photocatalysis
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- 67 Gaussian