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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Mar-2021 | /water_oxidation_intermediates/001/split start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1101.11773821; eV | |||
 | 30-Jul-2020 | rol3_pristine | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.77043332; eV | |||
 | 30-Jun-2020 | i232104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -167.80482999; eV | |||
 | 30-Jun-2020 | i230102 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.21572192; eV | |||
 | 5-May-2020 | 4R-red-CO₂-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1863.80458446; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated pristine | 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/split 4b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1101.23277913; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1101.28743306; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/split 2b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1092.10978632; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/001/hydrated -1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1097.81382786; eV |
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