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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 | /Solvated_Calculations G_diss_charge_-2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -551.12843802; eV | |||
 | 8-May-2017 | Ru-34303 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -380.06818420; eV | |||
 | 8-May-2017 | Ru-35213 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -376.89688684; eV | |||
 | 8-May-2017 | Ru-30101 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -350.68875149; eV | |||
 | 18-Oct-2017 | /1V/ICs/Ensemble_V2 Ensemble_V2 | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/Reactants/Diol Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/IC IC | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/Reactants/O2 O2 | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - |
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