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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 128 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.58212002; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 126 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.38872263; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 129 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.51691969; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 127 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.58563863; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 131 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.54706528; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 130 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.43860196; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 132 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.57158762; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 134 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.51163458; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 133 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -908.58386728; eV | ||||
22-Aug-2018 | /xps/Co_Cu3 135 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -907.79403094; eV |
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- 403 DFT