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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-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 | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.66733311; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.19289034; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o49 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.84780266; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.79847547; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o51 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.82777615; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o52 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.82776936; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -599.60497701; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o41 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -737.36620341; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o42 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.23854612; 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-peroxo-cov_100-pt_ads-xps-o44 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -734.81589150; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -737.63388635; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -736.46931214; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -736.86454302; eV | ||||
3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -735.21272537; 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 |