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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-8 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.95123433; 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 | - | |||
 | 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_4/B3LYP_STAR_OPT Fe(qsal)2_IS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_3/B3LYP_STAR Fe(phen)3_LS_OPT_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_freqs | Roser, Morales | ADF; 2017 | Single point TS | DFT | TZP | - | |||
| 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-1 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.99862821; Eh | |||
| 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-2 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.96145090; Eh | |||
| 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-6 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.93636311; Eh |
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