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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Feb-2019 | ol-RuAu-1201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -370.95760510; eV | ||||
12-Feb-2019 | ol-RuAg-1401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -371.81501772; eV | ||||
12-Feb-2019 | ol-RhZn-1111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.17531460; eV | ||||
12-Feb-2019 | ol-RhRe-2423 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.00040833; eV | ||||
12-Feb-2019 | ol-OsRu-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -535.07437011; eV | ||||
12-Feb-2019 | ol-RhCu-2311 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -328.65437177; eV | ||||
12-Feb-2019 | ol-PdRu-2302 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.79309924; eV | ||||
12-Feb-2019 | ol-PdRe-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -345.59900476; eV | ||||
12-Feb-2019 | ol-NiZn-1301 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -224.19794061; eV | ||||
12-Feb-2019 | ol-OsPt-2321 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.92693866; eV |
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Subject
- 1094 Alcohols
- 1094 Bilinear model
- 1094 Bilinear regression
- 1094 d-band center
- 1094 Principal Component Regression
- 1094 Reduction potential
- 1094 Sugar alcohols
- 1094 Transition Metals
Program name
- 1094 vasp
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- 1094 DFT