Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-May-2023 | /High_coverage glycolaldehyde_formation_neb | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -535.47497588; eV | |||
| 24-May-2023 | /High_coverage covered_surface | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -512.56808342; eV | |||
| 24-May-2023 | /Low_coverage deprotonated_formaldehyde | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -370.34607994; eV | |||
| 24-May-2023 | /Low_coverage adsorbed_formaldehyde | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -369.74514832; eV | |||
| 24-May-2023 | Bulk | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -64.02986367; eV | |||
| 24-May-2023 | Slab | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -173.12621619; eV | |||
| 24-May-2023 | /Molecules glycolaldehyde | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -45.58862284; eV | |||
| 24-May-2023 | /Low_coverage formaldehyde_deprotonation_neb | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -369.74514832; eV | |||
| 24-May-2023 | /High_coverage adsorbed_glycolaldehyde | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -537.91877521; eV | |||
| 24-May-2023 | /High_coverage physisorbed_formaldehyde | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -535.47497588; eV |
Results 1-10 of 11 (Search time: 0.001 seconds).