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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2022 | fcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -191.7140447; Eh | |||
 | 19-Oct-2022 | fcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -191.7140447; Eh | |||
 | 13-Feb-2023 | fcn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -191.7140447; Eh | |||
 | 18-Nov-2019 | Fe(Cp)2-_D5d | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.96936250; Eh | |||
 | 18-Nov-2019 | Fe(Cp)2-_D5h | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -4.97078216; Eh | |||
 | 18-Nov-2019 | Fe_d5d_Cp1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5d_Cp2 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 18-Nov-2019 | Fe_d5d_Cp2_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | |||
 | 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-Jul-2017 | Freq+Energy_O2(triplet)-reactant_S12g | Angelone, Davide | ADF; 2016 | Single point Minimum Quild | DFT | TZ2P | - | |||
 | 22-Jul-2017 | Freq_extradiol-product_S12g | Angelone, Davide | ADF; 2013; 01 | Single point TS | DFT | TZ2P | - |