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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2016 | APP2_iso103054 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.74072567; Eh | |||
 | 18-Mar-2016 | IPR_86 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.76455501; Eh | |||
 | 18-Mar-2016 | IPR_44 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.79038824; Eh | |||
 | 18-Mar-2016 | IPR_36 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.80487066; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NtClPh)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -3766.854550687; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NMes)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -2505.853231765; Eh | |||
 | 20-Apr-2016 | /[Mn(Cz)(NMes)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -2554.016150579; 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 | |||
 | 18-Mar-2016 | APP1_iso124451 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77686954; Eh |
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