Browsing by Author Swart, Marcel
Showing results 61 to 80 of 517
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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_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 | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_cr5_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_cu2_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_fe1_s2c_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_fe3_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_fe5_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_mg1_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_mn2_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_mn4_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_mn6_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_ni1_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_ni3_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_pd1_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_pd3_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_pda_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_ru1_s2c_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
26-Aug-2020 | /Bodsep_porphyrins bodsep_ru3_inp | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |