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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/TD-DFT Fe(phen)3_LS_PBE0 | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_HS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.821617990; Eh | |||
 | 5-Apr-2016 | /Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113887687; Eh | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_LS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_HS_OPT_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP | - | |||
 | 5-Apr-2016 | /Chapter_4/TD-DFT Fe(sal2trien)_HS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_IS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270866; Eh | |||
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_LS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | DFT | def2-TZVP | -2976.836700804; Eh | |||
 | 5-Apr-2016 | /Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_CAM-B3LYP | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | UKS | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(pap)2_HS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - |
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Date issued
- 3 2016
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