Browsing by Author Bo, Carles
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Apr-2021 | /Ta K-Cs | Bo, Carles | ADF; 2019 | Geometry optimization | BP86 | TZP | - | |||
 | 12-Apr-2021 | /UO2(O2)3 K-Cs | Bo, Carles | ADF; 2010; 01 | Geometry optimization | BP86 | TZP; DZP | -1484.12878334; eV | |||
 | 12-Apr-2021 | /UO2(O2)3 K-K | Bo, Carles | ADF; 2010; 01 | Geometry optimization | BP86 | TZP; DZP | -1483.40811988; eV | |||
 | 12-Apr-2021 | /UO2(O2)3 K-Rb | Bo, Carles | ADF; 2010; 01 | Geometry optimization | BP86 | TZP; DZP | -1483.46076060; eV | |||
 | 12-Apr-2021 | /UO2(O2)3 Na-Cs | Bo, Carles | ADF; 2010; 01 | Geometry optimization | BP86 | TZP; DZP | -1483.81058310; eV | |||
 | 12-Apr-2021 | /UO2(O2)3 Na-Rb | Bo, Carles | ADF; 2010; 01 | Geometry optimization | BP86 | TZP | -1478.55446412; eV |