Browsing by Author Swart, Marcel
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 31-Jan-2019 | /OPBE tz2p_Fe_IInc2co_1 | Swart, Marcel | ADF; 2009; 01 | Single point | DFT | TZ2P | -53.47644936; eV | |||
 | 31-Jan-2019 | /OPBE tz2p_Fe_IInc2co_3 | Swart, Marcel | ADF; 2009; 01 | Single point | DFT | TZ2P | -54.97480634; eV | |||
 | 31-Jan-2019 | /OPBE tz2p_Fe_IInc2co_5 | Swart, Marcel | ADF; 2009; 01 | Single point | DFT | TZ2P | -55.02013031; eV | |||
 | 30-Jan-2022 | opt_c1_0_1_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c1_0_3_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c1_0_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 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 | - | |||
 | 30-Jan-2022 | opt_c1ox_1_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-bu4n_0_4_inp | Swart, Marcel | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-bu4n_0_6_inp | Swart, Marcel | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-bu4nOX_1_1_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-bu4nRD_-1_5_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-lithf_0_2_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-lithf_0_4_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |