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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_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_075-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -399.22743855; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_100-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -398.57851306; eV | |||
 | 3-Mar-2022 | c100_surf-pris-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -384.07726638; eV | |||
 | 3-Mar-2022 | high_index-211b-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -237.83303956; eV | |||
 | 3-Mar-2022 | high_index-221-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -533.42042018; 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 | |||
 | 12-Mar-2022 | c100_surf-pris-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -378.29133603; eV | |||
 | 12-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 |
Results 1-10 of 73 (Search time: 0.001 seconds).