Browsing by Subject Oxidation
Showing results 21 to 36 of 36
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Sep-2021 | NaO2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | O2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | O2m_tddft | D’Amore, Lorenzo | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | O2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 16-Dec-2020 | opt_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - | |||
 | 16-Dec-2020 | sp_opbe_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | OPBE | TZ2P | - |