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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Dec-2016 | /th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV | Roser, Morales | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 30-Jan-2017 | /U@C74/U@C74_opt U@C74_1_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.93615062; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_neutral | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.51495323; Eh | |||
 | 5-Dec-2016 | th@c82_ipr8 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.50297963; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_frequencies th@c82_ipr8_freq | Roser, Morales | ADF; 2013; 01 | Single point Minimum | DFT | TZP | - | |||
 | 16-Jun-2017 | _cis-anti-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_of | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -46.60354464; Eh | |||
 | 16-Jun-2017 | _cis-syn-cis__Pyridyl-substituted_bis-pyrrolidine_hexa-adducts_o | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -50.23086059; Eh | |||
 | 16-Jun-2017 | _cis-syn-cis__Ester-substituted_bis-pyrrolidine_hexa-adducts_of_ | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -46.60266884; Eh | |||
 | 16-Jun-2017 | Mono-(pyridyl-pyrrolidine)_penta-adduct_of_C60 | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -43.94516650; Eh | |||
 | 16-Jun-2017 | Mono-(Ester-pyrrolidine)_penta-adduct_of_C60 | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -42.12884089; Eh |
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