Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.56469589; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.02486217; Eh | |||
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | DFT | def2-TZVP | -2976.643415998; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270489; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.844106435; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.23374829; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932045; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40690239; Eh | |||
 | 25-Sep-2018 | /U@(17418)C76 U@C76_triplet_opt | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -25.08741306; Eh | |||
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_IS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.817071189; Eh |
Results 61-70 of 239 (Search time: 0.001 seconds).
Discover
Subject