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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 24_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -657.09242903; eV | ||||
1-Dec-2016 | /intermediateds 26_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -649.67780599; eV | ||||
1-Dec-2016 | /intermediateds 26_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -649.26914407; eV | ||||
1-Dec-2016 | /intermediateds 12_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.07555789; eV | ||||
1-Dec-2016 | /intermediateds 01_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -660.49622427; eV | ||||
1-Dec-2016 | /intermediateds 24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -656.83607038; eV | ||||
1-Dec-2016 | /intermediateds 28_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -656.39517799; eV | ||||
1-Dec-2016 | /ts_frequency 22_24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -669.88912381; eV | ||||
1-Dec-2016 | /intermediateds 11_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.10694727; eV | ||||
1-Dec-2016 | /intermediateds 27_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -657.41836135; eV |
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- 210 gamma-valerolactone
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
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- 210 vasp
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