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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Apr-2016 | /Chapter_4/TD-DFT Fe(pap)2_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_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
| 1-Apr-2016 | Chapter 3 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
| 1-Apr-2016 | Chapter 5 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_LS__OPT_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP | - | |||
 | 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/PBE0_OPT Fe(qsal)2_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2864.279546306; 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 |
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Date issued
- 3 2016
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