Browsing by Author Higham, Michael
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-May-2017 | /C2H4_chlorination/1 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -914.41992707; eV | |||
 | 9-May-2017 | /C2H4_chlorination/1 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -914.55569878; eV | |||
 | 9-May-2017 | /C2H4_chlorination/2 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.60173475; eV | |||
 | 9-May-2017 | /C2H4_chlorination/2 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.83023916; eV | |||
 | 9-May-2017 | /C2H4_chlorination/3 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -914.62803150; eV | |||
 | 9-May-2017 | /C2H4_chlorination/3 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.60173475; eV | |||
 | 9-May-2017 | /C2H4_chlorination/4a final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.21658077; eV | |||
 | 9-May-2017 | /C2H4_chlorination/4a initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.38393373; eV | |||
 | 9-May-2017 | /C2H4_chlorination/4b final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -922.17639346; eV | |||
 | 9-May-2017 | /C2H4_chlorination/4b initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -921.31000718; eV | |||
 | 9-May-2017 | /C2H4_oxidation/10 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -926.12850246; eV | |||
 | 9-May-2017 | /C2H4_oxidation/10 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -923.82658782; eV | |||
 | 9-May-2017 | /C2H4_oxidation/11a final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -906.47083768; eV | |||
 | 9-May-2017 | /C2H4_oxidation/11a initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -906.42822668; eV | |||
 | 9-May-2017 | /C2H4_oxidation/11b final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -915.19763448; eV | |||
 | 9-May-2017 | /C2H4_oxidation/11b initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -913.11120444; eV | |||
 | 9-May-2017 | /C2H4_oxidation/5 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.07836075; eV | |||
 | 9-May-2017 | /C2H4_oxidation/5 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -917.53059544; eV | |||
 | 9-May-2017 | /C2H4_oxidation/6 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.95823652; eV | |||
 | 9-May-2017 | /C2H4_oxidation/6 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -918.07836075; eV |