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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2017 | Ni100-7 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -312.27031313; eV | |||
 | 8-May-2017 | Ru-33217 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -369.97858790; eV | |||
 | 8-May-2017 | Ru-33210 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -369.75118753; eV | |||
 | 8-May-2017 | Ru-32103 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -358.98827674; eV | |||
 | 18-Oct-2017 | /Solvent_Toluene/TS_V2_O2 TS_V2_O2 | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_BP_H2O/V_III V_III | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_BP_H2O V_BP_H2O | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 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 | /Solvated_Calculations TS_diss_charge_-2_ | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -550.11287533; eV | |||
| 8-Sep-2017 | Ni100-3 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -312.19971558; eV |
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