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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Sep-2019 | 2_ads-b_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.95516799; eV | ||||
10-Sep-2019 | 4_ads-b_b_b_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.82814059; eV | ||||
10-Sep-2019 | 3_ads-m_m_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.29164238; eV | ||||
10-Sep-2019 | 3_ads-m_b_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.11927294; eV | ||||
5-Jan-2023 | AA_Pt4_H | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Geometry optimization | DFT | - | -614.35564304; eV | ||||
10-Sep-2019 | 3_ads-b_t_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -439.27572744; eV | ||||
10-Sep-2019 | 2_ads-t_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.63340599; eV | ||||
10-Sep-2019 | 2_ads-m_t-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.73062182; eV | ||||
10-Sep-2019 | 1_ads-t-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.79275447; eV | ||||
9-Apr-2021 | /CeO2 HF_CeO2 | Schäfer, Tobias | vasp; 6.0.8; 29Jun18 (build Feb 12 2019 18:48:11) complex | Single point | DFT | - | -58.63391127; eV |
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