Browsing by Author Saureu, Sergi
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1-Apr-2016 | Chapter 3 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
| 1-Apr-2016 | Chapter 4 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
| 1-Apr-2016 | Chapter 5 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
 | 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 | - | |||
 | 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_3/PBE0 Fe(phen)3_2+_HS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.648840113; Eh | |||
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_IS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.817071189; Eh | |||
 | 5-Apr-2016 | /Chapter_3/PBE0 Fe(phen)3_2+_IS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | U-DFT | def2-TZVP | -2976.624648554; 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_3/PBE0 Fe(phen)3_2+_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | DFT | def2-TZVP | -2976.643415998; Eh | |||
 | 5-Apr-2016 | /Chapter_3/TD-DFT Fe(phen)3_LS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 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_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STAR | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2485.798795500; Eh | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_LS_B3LYP_STAR | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2485.809352116; Eh | |||
 | 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 | - | |||
 | 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(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(qsal)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_LS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - |