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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 21-Jul-2016 | Sc2C2@C2v(9)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.49239308; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(32)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14522639; Eh | |||
 | 20-Jul-2018 | /Cr2Ni/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.96003827; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Si_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40950289; Eh | |||
 | 20-Jul-2018 | /Cr2Fe/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.08508090; 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)_IS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.843500153; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270706; Eh |
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