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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(acpa)2_LS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(pap)2_HS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(sal2trien)_LS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(qsal)2_HS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(acpa)2_HS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_TPSSh | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(qsal)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_PBE0 | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | ||||
5-Apr-2016 | /Chapter_4/TD-DFT Fe(sal2trien)_HS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - |
Results 1-10 of 13 (Search time: 0.0 seconds).