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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Sep-2019 | 4_ads-t_t_t_m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -511.07515642; eV | ||||
10-Sep-2019 | 3_ads-m_m_m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -437.21323520; eV | ||||
10-Sep-2019 | 3_ads-m_b_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.55548542; eV | ||||
10-Sep-2019 | 3_ads-b_t_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -439.15520266; eV | ||||
5-Jan-2023 | AA_Pt4_CH2OH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:34:00) complex | Geometry optimization | DFT | - | -638.33227983; eV | ||||
10-Sep-2019 | 2_ads-m_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.05237118; eV | ||||
10-Sep-2019 | 2_ads-b_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.44519215; eV | ||||
10-Sep-2019 | 1_ads-t-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.82190151; eV | ||||
10-Sep-2019 | 1_ads-t-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.95438441; eV | ||||
10-Sep-2019 | 5_ads-m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -579.10438519; eV |
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