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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 29-Apr-2021 | sp_s12g_1Sc_A | Swart, Marcel | ADF; | Single point | S12g-x PBEc | TZ2P | - | |||
 | 17-Jan-2020 | cH_6Me2BPP-OH_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene nbo_d3h_benz_0_1_lt02_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 17-Jan-2020 | cH_6Me2BPP-OH_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cB_BQPA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cB_BQPA_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DD_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene nbo_d3h_benz_0_1_lt03_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - |
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