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| Collection Name |
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| GDS05-v2 |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Apr-2026 | h2o_test | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | 6-311+g(d) | -76.40659938; Eh | |||
 | 21-Apr-2026 | pristine-B-2xketo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1974.10001250; eV | |||
 | 21-Apr-2026 | pristine-B-4xketo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1947.99736697; eV | |||
 | 21-Apr-2026 | pristine-B-2xhyd | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2024.19959139; eV | |||
 | 21-Apr-2026 | pristine-E-carb | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2373.59074275; eV | |||
 | 21-Apr-2026 | pristine-E-keto | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2353.14069000; eV | |||
 | 21-Apr-2026 | Au-B-2xketo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1975.93047958; eV | |||
 | 21-Apr-2026 | Au-B-4xketo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1951.19320407; eV | |||
 | 21-Apr-2026 | pristine-B-2xepo | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2014.53651034; eV |
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