Browsing by Subject Heterogeneous catalysis
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Sep-2023 | (0,0,1)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -190.92412143; eV | ||||
26-Sep-2023 | (0,0,1)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -93.38671015; eV | ||||
26-Sep-2023 | (0,1,0)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -281.01542565; eV | ||||
26-Sep-2023 | (0,1,0)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -383.46356263; eV | ||||
26-Sep-2023 | (0,1,1)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -278.05091333; eV | ||||
26-Sep-2023 | (0,1,2)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -573.01930345; eV | ||||
26-Sep-2023 | (0,1,2)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -573.01871122; eV | ||||
26-Sep-2023 | (0,1,2)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -572.86082031; eV | ||||
26-Sep-2023 | (0,1,2)_4 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -770.02843591; eV | ||||
26-Sep-2023 | (0,1,2)_5 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -572.86125487; eV | ||||
26-Sep-2023 | (0,1,3)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -957.18466046; eV | ||||
26-Sep-2023 | (0,3,2)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -753.06812282; eV | ||||
26-Sep-2023 | (1,0,0)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -470.48104501; eV | ||||
26-Sep-2023 | (1,0,1)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -375.66532481; eV | ||||
26-Sep-2023 | (1,0,1)_5 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -570.84791578; eV | ||||
26-Sep-2023 | (1,0,1)_6 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -570.61666123; eV | ||||
26-Sep-2023 | (1,0,1)_7 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -375.32865967; eV | ||||
26-Sep-2023 | (1,1,0)_3 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -372.38892426; eV | ||||
26-Sep-2023 | (1,1,3)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -954.97902352; eV | ||||
26-Sep-2023 | (1,1,3)_2 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -954.76759025; eV |