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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_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/PBE0 Fe(phen)3_2+_LS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | DFT | def2-TZVP | -2976.836700804; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NMes)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -2505.877805756; Eh | |||
 | 20-Apr-2016 | /[Mn(Cz)(NMes)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -2554.039630778; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NtClPh)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -3766.873792517; Eh |
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