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 | /gas 14pentanediol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -103.40797518; eV | |||
 | 1-Dec-2016 | /gas chloroacetic | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -44.85304930; eV | |||
 | 1-Dec-2016 | /gas formic | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -29.73803496; eV | |||
 | 1-Dec-2016 | /gas gama_valerolatone | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -88.70360188; eV | |||
 | 1-Dec-2016 | /gas h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -6.76647285; eV | |||
 | 1-Dec-2016 | /gas h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -14.21811041; eV | |||
 | 1-Dec-2016 | /gas la | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -95.54118955; eV | |||
 | 1-Dec-2016 | /gas oxalic | Li, Qiang | vasp; 5.3.2; 13Sep12 (build Oct 26 2012 12:42:58) complex | Geometry optimization | - | - | -52.64325581; 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 01_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -660.39919189; 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 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 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 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 13_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.37220486; eV | |||
 | 1-Dec-2016 | /intermediateds 13_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.55623797; eV | |||
 | 1-Dec-2016 | /intermediateds 14_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -652.97214210; eV | |||
 | 1-Dec-2016 | /intermediateds 14_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -652.87151840; 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 16_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -660.05516879; eV |