Browsing by Author Swart, Marcel
Showing results 45 to 64 of 314
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2020 | /Bodsep_benzene nbo_d3h_benz_0_1_lt2_10_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene nbo_d3h_benz_0_1_lt2_11_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene opt_acetylene_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene opt_benz_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_corrphycenes bodsep_corphycene_-2_1_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_corrphycenes bodsep_corphyceneN2_-2_1_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_corrphycenes opt_corphycene_-2_1_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_corrphycenes opt_corphyceneN2_-2_1_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_DPND bodsep_pyrrole_0_1_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_DPND bodsep_pyrrole_0_3_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_DPND opt_pyrrole_0_1_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_DPND opt_pyrrole_0_3_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_Fe2O3 bodsep_modelo_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_ag2_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_ca1_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_cd1_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_co2_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_co4_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_cr1_s2c_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_porphyrins bodsep_cr3_s2c_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |