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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_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_HS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2764.091092259; Eh | |||
 | 5-Apr-2016 | /Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_HS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2764.175064147; Eh | |||
 | 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 |
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