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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jun-2020 | i45111c | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -185.86407119; eV | ||||
30-Jun-2020 | i451125 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -185.10619255; eV | ||||
30-Jun-2020 | i47120e | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -194.79585684; eV | ||||
30-Jun-2020 | i47120b | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -194.60949063; eV | ||||
30-Jun-2020 | i451126 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -185.90475650; eV | ||||
29-Jul-2021 | i200101+i101101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -156.58240595; eV | ||||
29-Jul-2021 | i200101+i100101-i300101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -148.40156878; eV | ||||
6-Apr-2022 | i341104+i010101-i35110a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.11583282; eV | ||||
6-Apr-2022 | i351102+i010101-i361101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.26022993; eV | ||||
30-Jun-2020 | i101101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.69070394; eV |
Results 3251-3260 of 3293 (Search time: 0.004 seconds).
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- 1507 propylene
- 1129 Electrochemistry
- 1094 Alcohols
- 1094 Bilinear model
- 1094 Bilinear regression
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- 1094 d-band center
- 1094 Principal Component Analysis
- 1094 Principal Component Regression
- 1094 Reduction potential
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