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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo2O7_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -2.80506691; Eh | |||
 | 24-Jul-2020 | Mo1O4_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -1.65311856; Eh | |||
 | 24-Jul-2020 | H2O_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -0.51207478; Eh | |||
 | 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/split 2a | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -1084.86456478; 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 | |||
 | 24-Jul-2020 | Mo3O10_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -3.86228075; Eh | |||
 | 24-Jul-2020 | Mo4O13_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -4.96193688; Eh | |||
 | 24-Jul-2020 | Mo3O10_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -3.89843587; Eh | |||
 | 5-May-2020 | 4R-red-COOH-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.71220260; eV |
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