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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Dec-2017 | C72Cl3 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.35778389; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-quintet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.34268583; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-singlet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88568947; Eh | |||
 | 13-Dec-2018 | V18_18-0_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -19.79511607; Eh | |||
| 13-Dec-2018 | V18_16-2_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 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_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_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 | - |
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