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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2018 | /ADF17_calculations/Opt Siv_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932319; Eh | |||
 | 8-May-2018 | /Sc3N@C80 Sc3N@C80_2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -62.44533274; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_red1 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.64697629; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_ox1 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.32829118; Eh | |||
 | 5-Dec-2016 | th@c82_app1_39706 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.44428706; Eh | |||
 | 5-Dec-2016 | th@c82_ipr6 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49173517; Eh | |||
 | 5-Dec-2016 | th@c82_ipr5 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49249781; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV | Roser, Morales | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SIII_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85950655; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85874846; Eh |
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