Browsing by Author Higham, Michael
Showing results 21 to 40 of 77
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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_oxidation/7 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.11482376; eV | |||
 | 9-May-2017 | /C2H4_oxidation/7 initial | 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/8 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -901.32098148; eV | |||
 | 9-May-2017 | /C2H4_oxidation/8 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -900.02369656; eV | |||
 | 9-May-2017 | /C2H4_oxidation/9 final | 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/9 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -922.94083448; eV | |||
 | 13-Jul-2017 | /Deacon/II final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.79132776; eV | |||
 | 13-Jul-2017 | /Deacon/II initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -890.04922836; eV | |||
 | 13-Jul-2017 | /Deacon/II transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.79748315; eV | |||
 | 13-Jul-2017 | /Deacon/V final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -889.65320342; eV | |||
 | 13-Jul-2017 | /Deacon/V initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -889.63593506; eV | |||
 | 13-Jul-2017 | /Deacon/V transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.29795827; eV | |||
 | 13-Jul-2017 | /Deacon/VI final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -894.33255620; eV | |||
 | 13-Jul-2017 | /Deacon/VI initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Geometry optimization | - | - | -894.44447690; eV | |||
 | 13-Jul-2017 | /Deacon/VI transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -894.27656358; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -915.68761821; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -916.28117097; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -904.73057174; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -915.35944700; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -899.99420481; eV |