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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_vac-G_diss_opt2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1215.78885519; eV | |||
 | 29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_-dehydrated_G | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1215.20705191; eV | |||
 | 29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_vac_TS-dehydration | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1214.62131812; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule M-TSdiss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.67011383; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water TSepim_2xH2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -574.78776103; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Mdiss-H2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.75470259; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -559.91492828; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.77382887; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Mdiss-2xH2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -575.48449812; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -559.86491157; eV |
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