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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2023 | AIMD_on_2Pd-CeO2_in_an_0_3V_Å_electric_field | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -428.94877235; eV | ||||
6-Nov-2023 | 2Pd-CeO2_other_unstable_configuration_1 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -429.13170185; eV | ||||
6-Nov-2023 | 2Ni-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.60621713; eV | ||||
6-Nov-2023 | /CO2RR_on_CeO2 TS2_on_CeO2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -440.64614925; eV | ||||
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 | /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 |
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