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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.83248025; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -388.83248172; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -527.58145732; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -524.65509763; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -527.58189450; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -524.78605185; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -524.78417862; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt-xps-o34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -524.65983953; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.46393675; eV | ||||
12-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.46393675; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -394.47696352; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -531.96221811; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -532.04780510; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -533.00005295; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -533.02881278; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -530.36799385; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_diag-pt_ads-xps-o34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -530.45242776; eV | ||||
12-Mar-2022 | c100_surf-peroxo-cov_050_row-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.65957473; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_row-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.65957473; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_050_row-geo_opt-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -388.65957495; eV |