Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2016 | Acetic_acid | Phung, Quan | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | |||
 | 9-Sep-2016 | verdazyl | Otten, Edwin | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | - | |||
 | 9-Sep-2016 | acetic | Otten, Edwin | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | |||
 | 31-Jan-2019 | Water01 | Swart, Marcel | ADF; 2018 | Geometry optimization | DFT | DZ | - | |||
 | 18-Nov-2019 | Ti(P5)22-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.33746071; Eh | |||
 | 18-Nov-2019 | Fe(Cp)2-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.97078216; Eh | |||
 | 18-Nov-2019 | Fe(Cp)2-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.96936250; Eh | |||
 | 18-Nov-2019 | Ti(P5)22-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -2.32792638; Eh | |||
 | 30-Oct-2017 | M4_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | SV(P) | -3474.06592902; Eh |
Results 1-9 of 9 (Search time: 0.001 seconds).