Browsing by Author Alcover, Gerard
Showing results 1 to 8 of 8
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Apr-2016 | /[Mn(Cor)(NMes)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -2505.877805756; 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(Cor)(NtClPh)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -3766.873792517; 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)(NTs)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Restricted geometry optimization | DFT | def2-TZVP | -2975.970596016; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NTs)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Restricted geometry optimization | U-DFT | def2-TZVP | -2975.959964426; 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(Cz)(NMes)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -2554.016150579; Eh |