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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-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -399.22917273; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-HOCCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1912.76257479; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1909.34846013; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-261-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1881.79000067; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1904.94576126; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.92005901; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1892.63774485; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_075-pt_ads-xps-o29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -535.41495621; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-255-OCHCH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.36559255; eV | |||
 | 10-Jul-2022 | /frequencies frq-OD-Cu-261-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1904.73220416; 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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