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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/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_3/PBE0 Fe(phen)3_2+_LS_COSMO_PBE0 | Saureu, Sergi | TURBOMOLE; 6.3 | Geometry optimization | DFT | def2-TZVP | -2976.836700804; Eh | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(pap)2_HS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 31-May-2018 | ScGdO@C1(36652)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.26692325; Eh | |||
 | 20-Jul-2018 | /Cr2Mn/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.11248869; Eh | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_LS__OPT_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP | - | |||
| 1-Feb-2017 | /D3(6140)-C68 Sc3N@D3(6140)-C68Cl12 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.68806614; Eh | |||
| 1-Feb-2017 | /C2(7892)-C70 Sc2S@C2(7892)-C70Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.38582430; Eh | |||
| 1-Feb-2017 | /C2v(4059)-C66 Sc2@C2v(4059)-C66H10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.81547605; Eh | |||
 | 5-Apr-2016 | /Chapter_4/PBE0_OPT Fe(qsal)2_LS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2864.279546306; Eh |
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