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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2016 | /empty_capsules_single_point C90_AAAA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /empty_capsules_single_point C70_SASA | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/pristine start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1109.09431417; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/pristine 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1103.10837641; eV | |||
 | 6-May-2019 | CP-4Pd-i21 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1133.04579197; eV | |||
 | 30-Jun-2020 | i222101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -163.36329577; eV | |||
 | 30-Jun-2020 | i221104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -157.31774784; eV | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH3Br top2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -316.15325517; eV | |||
 | 10-May-2016 | /full_capsule_optimisations C60_AAAA | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -78.89625319; Eh | |||
 | 10-May-2016 | /free_fullerene_optimisations C84 | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.33435061; Eh |
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