Browsing by Author Naeem, Muhammad Saad
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2023 | bdc_linker+co2_gas_phase | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -134.88069843; eV | |||
| 2-Mar-2023 | bDC_linker_gas_phase | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -111.82108737; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_cooh | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1347.85423422; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_h | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1324.05925939; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_h3o_her | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1366.01980370; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_h_co2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1347.30219751; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_ocho | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -1294.06831247; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_oco | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1344.19732321; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_oco- | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1342.85382893; eV | |||
| 2-Mar-2023 | Bi-UiO-66-CN_surface | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1321.01163630; eV | |||
| 2-Mar-2023 | Bi-UiO-66_cooh | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1334.00448557; eV | |||
| 2-Mar-2023 | Bi-UiO-66_h | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1310.94916306; eV | |||
| 2-Mar-2023 | Bi-UiO-66_h3o_her | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1352.37966843; eV | |||
| 2-Mar-2023 | Bi-UiO-66_h_co2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1334.06690817; eV | |||
| 2-Mar-2023 | Bi-UiO-66_ocho | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1334.63216207; eV | |||
| 2-Mar-2023 | Bi-UiO-66_oco | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -106.05475107; eV | |||
| 2-Mar-2023 | Bi-UiO-66_oco- | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1329.51178439; eV | |||
| 2-Mar-2023 | Bi-UiO-66_surface | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -1308.08002193; eV | |||
| 2-Mar-2023 | bi001_coo | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -837.78067181; eV | |||
| 2-Mar-2023 | bi001_cooh | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -842.27293844; eV |