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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jan-2019 | /OPBE tz2p_Fe_IInc2co_5 | Swart, Marcel | ADF; 2009; 01 | Single point | DFT | TZ2P | -55.02013031; eV | |||
 | 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 | Water01 | Swart, Marcel | ADF; 2018 | Geometry optimization | DFT | DZ | - | |||
 | 17-Jan-2020 | cH_6Me2BPP-OH_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | 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 | - | |||
 | 17-Jan-2020 | cC_6Me3TPA_frq | Swart, Marcel | ADF; 2017 | Single point TS | DFT | TZ2P | - |
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