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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Nov-2019 | Fe_d5d_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | |||
 | 18-Nov-2019 | Fe_d5d_f1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5d_f2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5h_Cp1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5h_Cp2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5h_Cp2_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | |||
 | 18-Nov-2019 | Fe_d5h_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | |||
 | 18-Nov-2019 | Fe_d5h_f1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5h_f2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 9-Sep-2016 | FeOH2 | Phung, Quan | Molcas; 8.0 | Geometry optimization Incomplete | CASSCF; CASPT2 | ANO-L | - | |||
 | 22-Apr-2024 | /FeS0 frq_65GpFe2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | - | - | ||||
 | 22-Apr-2024 | /FeS0 frq_66Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_c36_Fe3_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_5_5_Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6-5-Fh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6-5-Gh-2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6-5-Gp-2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6_5_Fp-Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6_5_Gh_Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS0 frq_fwd_frq_ts_6_5_Gp_Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |