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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2020 | /opt/intermediates/Cu/F hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -133.25074034; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Cu/F top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.83622325; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -374.84611915; eV | |||
 | 29-Jul-2021 | i222103+i110101-i33210e+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.74703272; eV | |||
 | 29-Jul-2021 | i222102+i131102-i353109+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -189.17249490; eV | |||
 | 29-Jul-2021 | i222103+i110101-i332108+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -174.39016619; eV | |||
 | 29-Jul-2021 | i222103+i101101-i323103+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -178.56085991; eV | |||
 | 29-Jul-2021 | i222101+i130101-i352102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -181.90461073; eV | |||
 | 29-Jul-2021 | i222101+i131102-i353101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -188.90283084; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-15 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1953.48043344; eV |
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Subject
- 10526 Heterogeneous catalysis
- 8877 Transition metals
- 8599 Adsorption
- 6838 Transition states
- 4163 Electrochemical CO₂ reduction
- 3464 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
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Date issued
- 1 2025