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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2023 | /DOS Cu(211)-DOS | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.38943696; eV | |||
 | 13-Apr-2023 | /DOS Cu(310)-DOS | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.05606631; eV | |||
 | 6-Sep-2024 | /BP86/W W06O20-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 28-Apr-2023 | 43_MeOCO2 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -303.817307300; Eh | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_070 disp_070 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60584382; eV | |||
 | 29-Jan-2024 | V_Int4_Lig | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_Lig | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS1_Lig | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 29-Jan-2024 | V_TS3_Lig | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 28-Apr-2023 | 06_Int1-C_Cu | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3084.08953117; Eh |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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