Browsing by Subject CO2RR
Showing results 1 to 16 of 16
| 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 | |||
 | 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 | |||
 | 13-Mar-2025 | slow-growth-CH-COOH | Cai, Wenwei | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:38:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -852.39900812; eV | |||
 | 13-Mar-2025 | test | Cai, Wenwei | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 12 2022 11:38:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -857.66333994; eV | |||
 | 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 |