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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Dec-2020 | opt_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
16-Dec-2020 | moss_c2_2_5 | 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_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Apr-2021 | sp_s12g_3_B | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Apr-2021 | sp_s12g_1_A | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Apr-2021 | sp_s12g_1_B | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - | ||||
16-Dec-2020 | opt_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Apr-2021 | sp_s12g_3Sc_A | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Apr-2021 | sp_s12g_3Sc_B | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - |
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- 18 Oxidation
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