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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2016 | /intermediateds 11_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -663.56288627; eV | ||||
1-Dec-2016 | /intermediateds 33_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -653.28322804; eV | ||||
1-Dec-2016 | /intermediateds 15_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -653.32634238; eV | ||||
1-Dec-2016 | /intermediateds 31_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -671.77930401; eV | ||||
1-Dec-2016 | /intermediateds 33_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -653.86967282; eV | ||||
1-Dec-2016 | /intermediateds 02_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -657.11876415; eV | ||||
1-Dec-2016 | /intermediateds 32_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -660.26587747; eV | ||||
1-Dec-2016 | /intermediateds 29_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -653.47254279; eV | ||||
1-Dec-2016 | /intermediateds h_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -567.99179902; eV | ||||
1-Dec-2016 | /intermediateds 16_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -660.05516879; eV |
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Subject
- 210 DFT
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium
Program name
- 210 vasp
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