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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Mar-2021 | /PBE0_benchmark 4b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1329.88656289; eV | |||
 | 15-Mar-2021 | /PBE0_benchmark 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1323.75772228; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/pristine 2b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1092.62951842; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/pristine 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1098.02194590; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/split start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1095.43256975; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/pristine 4b | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1102.63696161; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/split 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1091.80648875; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/hydrated start | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1095.34194557; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/split 4a | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1096.57048184; eV | |||
 | 15-Mar-2021 | /water_oxidation_intermediates/011/hydrated -1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1092.55893311; eV |
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