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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_HS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.840105953; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.091091909; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113887941; Eh | |||
 | 5-Apr-2016 | /Chapter_4/PBE0_OPT Fe(qsal)2_HS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2864.285826012; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113888149; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_IS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.843500153; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270706; 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 | |||
 | 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 |
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