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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2018 | /xps/Co_Cu3 116 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.55337014; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 117 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.60693032; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 118 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.65013895; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 119 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.55347350; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 120 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.74005930; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 121 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.67450736; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 122 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.56235344; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 123 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -907.87051369; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 124 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.56374073; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 125 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -906.98898655; eV |
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- 403 DFT