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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2025 | /RuO2_model/oer-1/O/freq/con_opt/freq_3O freq_3O | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -901.98917850; eV | |||
| 17-Jul-2025 | /RuO2_model/clean/freq_test_bri freq_test_bri | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -898.67378744; eV | |||
| 17-Jul-2025 | /RuO2_model/clean/freq_test_ip freq_test_ip | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -896.69827292; eV | |||
| 17-Jul-2025 | /RuO2_model/oer-1/OOH_3/freq freq | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -913.51704937; eV | |||
| 17-Jul-2025 | /RuO2_model/oer-1/O/freq freq | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -889.50388434; eV | |||
| 17-Jul-2025 | /RuO2_model/oer-1/OH/ | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -905.33759657; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cd/0001 cd-25Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -86.38373673; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cd/0001 cd-25Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -86.34812626; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/au/111 au-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.58616277; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/au/111 au-49Y6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.59121783; eV |
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Subject
- 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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