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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2018 | V18_12-6_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -19.08635647; Eh | |||
| 13-Dec-2018 | V18_10-8_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -18.76280887; Eh | |||
| 13-Dec-2018 | V18_8-10_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -18.38877688; Eh | |||
 | 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_4/B3LYP_STAR_OPT Fe(pap)2_LS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 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_4/B3LYP_STAR_OPT Fe(qsal)2_HS_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(pap)2_IS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 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 |
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