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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2024 | C1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1560.14642605; Eh | ||||
26-Mar-2024 | C1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.14762751; Eh | ||||
17-May-2018 | C10 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -1054.58921960; eV | ||||
7-Mar-2024 | C10 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31G* SDD GENECP | -1675.91375346; Eh | ||||
12-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -383.55788152; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -383.55788152; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -522.16152094; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -522.14603095; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.50157132; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.36301363; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-geo_opt-xps-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -519.35146910; eV | ||||
12-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -389.51514325; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -389.51514325; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -389.54863958; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -526.94264618; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -527.97855335; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -528.18507738; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -527.17004641; eV | ||||
3-Mar-2022 | c100_surf-peroxo-cov_025-pt_ads-xps-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -527.17008147; 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 |