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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 2-Mar-2023 | bi001_h | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -819.25174633; eV | |||
| 2-Mar-2023 | bi001_h3o_her | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -862.61910110; eV | |||
| 2-Mar-2023 | bi001_h_co2 | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -842.32147188; eV | |||
| 2-Mar-2023 | bi001_ocho | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -793.57087648; eV | |||
| 2-Mar-2023 | bi001_oco | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -790.19867611; eV | |||
| 2-Mar-2023 | bi001_oco- | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Single point | DFT | - | -835.51566323; eV | |||
| 2-Mar-2023 | bi001_surface | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -816.35604048; eV | |||
| 17-Dec-2019 | bidentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 17-Oct-2016 | /Bimetallic/Carbonyl/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.71794276; Eh | |||
 | 17-Oct-2016 | /Bimetallic/Carbonyl/Int_p/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -3178.77816569; Eh |