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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/17 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.03266654; 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_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_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/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_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 | /VCM_oxidation/20 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -917.50634398; 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 | /VCM_chlorination/16 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -912.87412740; 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 |
Results 1-10 of 77 (Search time: 0.001 seconds).