Browsing by Subject azoles
Showing results 1 to 7 of 7
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | ag_ctz2 | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -549.771793; eV | |||
 | 23-Jul-2025 | ag_ecz2 | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -486.024313; eV | |||
 | 23-Jul-2025 | ag_vcz2 | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -502.525841; eV | |||
 | 23-Jul-2025 | ag_vcz4 | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -1007.849322; eV | |||
 | 23-Jul-2025 | ctz | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -275.524745; eV | |||
 | 23-Jul-2025 | ecz | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -243.667195; eV | |||
 | 23-Jul-2025 | vcz | Zlatar, Matija | AMS; 2023.104; r115785 | Geometry optimization | BP86 | - | -252.081152; eV |