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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2025 | /Linear_Hydroformylation ts_L1_L2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -2806.39381892; Eh | |||
 | 27-May-2024 | PW9_TS-Otrans | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
 | 2-Mar-2025 | /Linear_Hydroformylation ts_A_L1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -3218.69508986; Eh | |||
 | 27-May-2024 | PW9_TS-Ole | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GENECP | - | |||
 | 11-Mar-2024 | TS | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1862.08475687; Eh | |||
 | 27-May-2024 | PW9_TS-H | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | 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 | - | |||
 | 9-Sep-2024 | /Mecanism_Fig_1 TS_II-IV | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) GENECP | -2772.39721112; Eh | |||
| 9-Sep-2024 | /Mecanism_Fig_1 TS_VII-VIII | Nuñez, Gonzalo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GENECP | -2448.01217042; Eh |
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