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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Aug-2020 | ceo2_111_pristine | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -289.24834594; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -529.74782889; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -529.70135470; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -529.82293167; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -713.23437961; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o43 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -737.70993098; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.47643019; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o49 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.35999411; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o44 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -730.72967993; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o51 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.08000858; eV |
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