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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Mar-2022 | b110_surf-peroxo-cov_075-geo_opt-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -727.20369412; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-geo_opt-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -727.24081878; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-geo_opt-xps-o49 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -725.26307528; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-geo_opt-xps-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -725.25788732; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-geo_opt-xps-o51 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -725.25788704; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -595.06032340; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o41 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -732.82529572; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o42 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -730.24606305; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o43 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.19709572; 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-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.07298095; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.93585611; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -732.53910533; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.23076036; 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-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.08000524; 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 | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -593.62972459; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.62868490; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.22755037; eV |