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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2017 | Dawson-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.12346280; eV | ||||
10-Jul-2017 | Keggin-TS_diss | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Improved Dimer Method | - | - | -545.51706252; eV | ||||
10-Jul-2017 | Keggin-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.07955397; eV |
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- 63 DFT
- 63 Epimerization
- 63 Glucose
- 63 Keggin cluster
- 63 Mannose
- 63 Molybdenum Oxide
- 63 Polyoxometalates