Browsing by Subject Oxidation
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Dec-2020 | frq_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | KO2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | KO2m_tddft | D’Amore, Lorenzo | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | KO2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | LiO2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 27-Sep-2021 | LiO2m_tddft | D’Amore, Lorenzo | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 27-Sep-2021 | LiO2mT_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - | |||
 | 16-Dec-2020 | moss_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | moss_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 23-Nov-2024 | /N2Py2B frq_feiii-o_1_2 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 23-Nov-2024 | /N2Py2B frq_feiii-o_1_4 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - |