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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Apr-2019 | G32_G89_OOH-61 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.72847639; Eh | ||||
24-Apr-2019 | G32_G89_OOH-81 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -2023.70002676; Eh | ||||
10-Sep-2019 | 4_ads-m_t_t_m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.93311192; eV | ||||
10-Sep-2019 | 4_ads-b_b_b_m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.44031379; eV | ||||
10-Sep-2019 | 3_ads-m_m_m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -437.33279111; eV | ||||
10-Sep-2019 | 3_ads-m_b_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.57857353; eV | ||||
10-Sep-2019 | 3_ads-m_b_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.10793895; eV | ||||
10-Sep-2019 | 3_ads-b_b_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.51078038; eV | ||||
10-Sep-2019 | 2_ads-b_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.69222875; eV | ||||
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 |
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