Browsing by Subject levulinic acid
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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 17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -661.72453087; eV | |||
 | 1-Dec-2016 | /intermediateds 21_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.60867404; eV | |||
 | 1-Dec-2016 | /intermediateds 22_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.68709203; eV | |||
 | 1-Dec-2016 | /intermediateds 22_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.68652308; eV | |||
 | 1-Dec-2016 | /intermediateds 23_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -668.41710326; eV | |||
 | 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 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 25_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -656.56189500; 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 27_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -657.41836135; 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 | /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 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 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 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 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 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 o_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -572.72398484; eV | |||
 | 1-Dec-2016 | /intermediateds oh_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -575.08060529; eV |