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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_4/B3LYP_STAR_OPT Fe(pap)2_IS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_IS_B3LYP_star | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_3/B3LYP_STAR Fe(phen)3_LS_OPT_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; def2-TZVP/J | - | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_1 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.12107555; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_neutral | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.41488913; Eh | |||
 | 21-Jul-2016 | Sc2C2@D2(35)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14721399; Eh | |||
 | 21-Jul-2016 | Sc2@C2(44)-C90 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.15063412; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.67730035; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_2 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.13411640; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(15)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.48499152; Eh |
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