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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/2_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -176.95912056; eV | |||
 | 16-Feb-2021 | ZrO2_Ca-ZrO2_double-vac_Surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -106310.032048; eV | |||
 | 16-Feb-2021 | ZrO2_Ca-doped_Surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -106754.942626; eV | |||
 | 16-Feb-2021 | CO2_ZrO2-V(2) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -108135.640593; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 1_O | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -58.20410939; eV | |||
 | 22-Feb-2018 | Pd_TS-2HHto3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -625.10792080; eV | |||
| 22-Feb-2018 | Pd_TS-2Cto3C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -625.31690834; eV | |||
| 22-Feb-2018 | Pt_TS-2Cto3C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.25249508; eV | |||
| 22-Feb-2018 | Pt_TS-3Cto4C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.17127030; eV | |||
| 22-Feb-2018 | Pd_TS-3Hto4H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -626.34973524; eV |
Results 371-380 of 3264 (Search time: 0.002 seconds).