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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_075-pt_ads-xps-o30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -536.66089864; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-277-OCHCH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.02041979; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-277-HOCCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1912.77524274; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-277-OCCHOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1912.80249927; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-277-CO2CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1920.57973304; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-287-HCOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1905.48924049; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-277-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1912.20705790; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-287-HCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1902.11357400; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-287-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1890.08550131; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_075-pt_ads-xps-o31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -535.39874539; 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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