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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Apr-2021 | /O2 HF_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | -30.32653272; eV | |||
 | 9-Apr-2021 | /O2 HSE03_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | -13.70844878; eV | |||
 | 9-Apr-2021 | /O2 MP2c_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | - | |||
 | 9-Apr-2021 | /O2 RPAc_O2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | - | |||
 | 9-Apr-2021 | /O2 rSOX_O2 | Schäfer, Tobias | vasp; 6.1.0; 28Jan20 (build Oct 11 2020 21:02:46) complex | Single point | DFT | - | - | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.03473626; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs10 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.15806663; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs2_edges | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.98596803; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.03964306; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.85824087; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -51.99033898; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.16419245; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs8 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.11234674; eV | |||
 | 24-Oct-2023 | O2,_dir_Ag20_abs9 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only | Geometry optimization | DFT | - | -52.16518780; eV | |||
 | 17-Apr-2018 | O2_dissotiative_adsorption_clean_surf | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | - | - | -1207.22720065; eV | |||
 | 5-Feb-2024 | /O2_pristine_negative SC_5x5 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -67689.434437; eV | |||
 | 5-Feb-2024 | /O2_pristine_negative SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -97079.104171; eV | |||
 | 5-Feb-2024 | /O2_pristine_negative SC_7x7 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Single point | VDW-DF2-B86R | NORMCONS | -131813.980713; eV | |||
 | 5-Feb-2024 | /O2_pristine_neutral SC_6x6 | Bianchi, Michele Giovanni | QuantumEspresso; 6.8 | Geometry optimization | VDW-DF2-B86R | NORMCONS | -97080.624438; eV | |||
 | 4-Apr-2023 | /O2_reoxidation CO_ads_on_extra_O | Tangpakonsab, Parinya | vasp; 6.2.1; 16May21 (build Jun 29 2022 11:52:38) complex | N/A | DFT | - | -345.52308290; eV |