Browsing by Subject CO2 hydrogenation
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2021 | adduct_RhIII-H-1e_H5O2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1148.63495270; Eh | |||
 | 30-Sep-2021 | adduct_RhIII-H-1e_H5O2_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1493.17816227; Eh | |||
 | 6-Nov-2023 | co2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -188.582581112; Eh | |||
| 6-Nov-2023 | h2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -1.17853935735; Eh | |||
| 6-Nov-2023 | h2o | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -76.4187335838; Eh | |||
 | 30-Sep-2021 | RhI-HCp | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.280038639; Eh | |||
 | 30-Sep-2021 | RhI-HCp-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.382494033; Eh | |||
 | 30-Sep-2021 | RhI-HCp-1e_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GENECP | - | |||
 | 30-Sep-2021 | RhI-HCp_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1339.82312061; Eh | |||
 | 30-Sep-2021 | RhIII-H | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.268319213; Eh | |||
 | 30-Sep-2021 | RhIII-H-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.366686041; Eh | |||
 | 30-Sep-2021 | RhIII-H-1e_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1339.91557929; Eh | |||
 | 30-Sep-2021 | RhIII-H_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1339.81031406; Eh | |||
 | 30-Sep-2021 | TS-CO2RR | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1183.87453906; Eh | |||
 | 30-Sep-2021 | TS-CO2RR_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1528.42346297; Eh | |||
 | 30-Sep-2021 | TS-HER | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1148.62942889; Eh | |||
 | 30-Sep-2021 | TS-HER_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1493.17280717; Eh | |||
| 6-Nov-2023 | Zr6cluster | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2396.49620907; Eh | |||
| 6-Nov-2023 | Zr6cluster_1oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2472.97922171; Eh | |||
| 6-Nov-2023 | Zr6cluster_2oh | Penas, Francesc | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2549.44475007; Eh |