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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2016 | Sc2O@Td(2)-C76_optimization | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP; TZ2P | -25.00749065; Eh | |||
 | 1-Mar-2016 | Frequencies_of_Sc2O@Td(2)-C76 | Abella, Laura | ADF; 2012; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
 | 1-Mar-2016 | UV-vis-NIR_of_Sc2O@Td(2)-C76 | Abella, Laura | ADF; 2012; 01 | Single point | DFT | TZP; TZ2P | - | |||
 | 18-Mar-2016 | APP1_iso103625 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.78559129; Eh | |||
 | 18-Mar-2016 | APP1_iso116584 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77861309; Eh | |||
 | 18-Mar-2016 | APP1_iso124451 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77686954; Eh | |||
 | 18-Mar-2016 | APP2_iso103054 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.74072567; Eh | |||
 | 18-Mar-2016 | APP2_124337 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77043136; Eh | |||
 | 18-Mar-2016 | APP3_103648 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.73850182; Eh | |||
 | 18-Mar-2016 | IPR_36 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.80487066; Eh | |||
 | 18-Mar-2016 | IPR_44 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.79038824; Eh | |||
 | 18-Mar-2016 | IPR_86 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.76455501; Eh | |||
| 1-Apr-2016 | Chapter 4 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
| 1-Apr-2016 | Chapter 3 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
| 1-Apr-2016 | Chapter 5 Supporting Information | Saureu, Sergi | - | - | - | - | - | - | - | - | |
 | 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_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113887687; Eh | |||
 | 5-Apr-2016 | /Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_IS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270866; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113888149; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.844106435; Eh |