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Collection hits:
| Collection Name |
|---|
| Azobenzene Reaction |
| pulling_bipyridine |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2026 | Transiesta trans | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 8-May-2026 | Transiesta cis | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Single point | GGAPBE | - | - | - | - | - |
 | 8-May-2026 | Trans WBA | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 8-May-2026 | Cis WBA | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 8-May-2026 | Electric field trans | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -1447.58930586167162; Eh | |||
 | 8-May-2026 | Electric field prod | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -2260.38139520592267; Eh | |||
 | 8-May-2026 | Electric field cis | Leitherer, Susanne | Orca; 6.1.0; RELEASE | Geometry optimization | DFT | 6-311G** | -1447.56259549096035; Eh | |||
 | 8-May-2026 | Prod WBA | Leitherer, Susanne | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
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