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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jul-2021 | i201101+i100101-i301101+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -156.40592134; eV | ||||
6-Apr-2022 | i351102+i010101-i361105+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.11086896; eV | ||||
6-Apr-2022 | i341104+i010101-i351102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.41825549; eV |
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- 1507 propylene
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- 1094 Alcohols
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- 1094 Bilinear regression
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- 1094 Principal Component Regression
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- 3293 vasp
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- 2646 Geometry optimization
- 647 Frequencies