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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3_subspol-pos_21_25-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -844.21141052; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3_subspol-pos_21_27-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -844.23694494; eV | |||
 | 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3_subspol-pos_21_26-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -844.15715409; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -532.25284011; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -529.70135470; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_075-geo_opt-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -529.74782889; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_100-geo_opt-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -534.69483519; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-254-HOCCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1912.96550787; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-254-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1913.44121214; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-254-OCCHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1909.40752683; eV |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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