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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2020 | m3_opt_frq | Swart, Marcel | ADF; 2017 | Single point TS Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DU_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene constr_opt_benzene2_inp | Swart, Marcel | ADF; 2019 | Geometry optimization Quild | S12g-x PBEc | TZ2P | - | |||
 | 17-Jan-2020 | cC_6Me3TPA_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | cD_6Me2BPP_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c2DU_opt | Swart, Marcel | ADF; 2017 | Geometry optimization Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | c3_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_07_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_03_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 26-Aug-2020 | /Bodsep_benzene nbo_d3h_benz_0_1_lt07_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - |
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