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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
10-Sep-2019 | 4_ads-m_m_m_m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -509.31580351; eV | ||||
10-Sep-2019 | 4_ads-b_t_t_m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -511.20150875; eV | ||||
10-Sep-2019 | 4_ads-b_b_b_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.77235853; eV | ||||
5-Jan-2023 | AA_Pt4_CHOH | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complex | Single point | DFT | - | -632.40502497; eV | ||||
5-Jan-2023 | AA_Pt4_H2O | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:30:49) complex | Single point | DFT | - | -625.34800100; eV | ||||
10-Sep-2019 | 3_ads-b_b_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -439.31874305; eV | ||||
5-Jan-2023 | AA_Pt4_CO | Garcia, Ricardo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 08:52:35) complex | Single point | DFT | - | -627.56992917; eV | ||||
10-Sep-2019 | 1_ads-m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -290.68099774; 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 | - | - |
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