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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2018 | ScGdO@C2v(39705)-C82_ | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.30271180; Eh | |||
| 31-May-2018 | ScGdO@Cs(6)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.34102115; Eh | |||
| 31-May-2018 | ScGdC2@Cs(6)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.55416604; Eh | |||
| 31-May-2018 | ScGdC2@C1(39631)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.52842690; Eh | |||
| 31-May-2018 | ScGdO@C3v(8)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.34336247; Eh | |||
| 31-May-2018 | ScGdC2@C2v(9)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.55479204; Eh | |||
 | 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 | - |
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