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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-May-2017 | /VCM_chlorination/14 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -912.92974862; eV | |||
 | 9-May-2017 | /VCM_oxidation/19 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -916.46078839; 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 | |||
 | 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/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 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/II transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -889.79748315; eV |
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