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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2018 | Pd_2H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -626.29750648; eV | |||
| 22-Feb-2018 | Pt_2C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.62170095; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/O 4_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -73.47687187; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 2_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -72.93709717; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 3_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -83.28646834; eV | |||
 | 25-Feb-2021 | /Coverage_Analysis/OH 4_OH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -94.73711928; eV | |||
 | 25-Feb-2021 | /Mechanisms/Electrolyte_Path/3_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.53000901; eV | |||
 | 16-Feb-2021 | CO2__Ca-ZrO2-D(2) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107361.757724; eV | |||
 | 16-Feb-2021 | CO2__Ca-ZrO2-D(1) | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107363.647133; eV | |||
 | 16-Feb-2021 | CO2_Ca-ZrO2 | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107806.732580; eV |
Results 381-390 of 3264 (Search time: 0.002 seconds).