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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2021 | ZrO2_VO2c_surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107083.966691; eV | |||
 | 16-Feb-2021 | ZrO2_VO4c1_surface | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107084.168613; eV | |||
 | 16-Feb-2021 | CO2_ZrO2-V(1) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -108137.696402; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/H 8_H | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -77.74185196; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 3_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -69.53447672; eV | |||
 | 22-Feb-2018 | Pt_TS-2HHto3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.45638096; eV | |||
| 22-Feb-2018 | Pd_TS-3Hto3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -625.78724891; eV | |||
| 22-Feb-2018 | Pt_TS-2Hto3H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.59852384; eV | |||
| 22-Feb-2018 | Pd_3C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -626.83425572; eV | |||
| 22-Feb-2018 | Pt_2H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.27963029; eV |
Results 351-360 of 3264 (Search time: 0.002 seconds).