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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o51 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.84096487; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o49 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.79169375; eV | |||
 | 3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o25 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.45957830; eV | |||
 | 3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.33278468; eV | |||
 | 3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o17 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.36855459; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -389.51514325; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -383.55788152; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -580.69215749; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.45401502; eV | |||
 | 25-Jun-2024 | /Intermediates/Cd/0001 C2H3_1 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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