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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | pdau-c4h6o-o-oh | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -410.71872044; eV | ||||
9-May-2016 | pdau-c4h6o-h2o | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -411.20750733; eV | ||||
9-May-2016 | pdau-c4h7o-oh | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -410.08714547; eV | ||||
9-May-2016 | pdau-c4h8o-o | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -410.50551484; eV | ||||
9-May-2016 | TS_II_prime | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -409.38998571; eV | ||||
9-May-2016 | TS_III_prime | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -410.11812521; eV | ||||
9-May-2016 | pdau-o | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -337.99262071; eV | ||||
9-May-2016 | H2O_VASP | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -14.22139457; eV | ||||
9-May-2016 | O2_VASP | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-only | Geometry optimization | - | - | -9.85271359; eV | ||||
9-May-2016 | ROH_VASP | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -71.57993106; eV |
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