Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 5x5x5 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.07762890; eV | |||
 | 25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 9x9x9 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.04704856; eV | |||
 | 25-Feb-2021 | /Bulk_Calculations/Lattice_Optimisation 1_0 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.03835426; eV | |||
 | 25-Feb-2021 | /Bulk_Calculations/Lattice_Optimisation 1_05 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -13.70908223; eV | |||
 | 25-Feb-2021 | /Bulk_Calculations/Lattice_Optimisation 1_15 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -11.39641020; eV | |||
 | 25-Feb-2021 | /Bulk_Calculations Opt_Structure | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.04560197; eV | |||
 | 25-Feb-2021 | /Ref_Structures NaCN | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -17.78905381; eV | |||
 | 25-Feb-2021 | /Ref_Structures NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -20.65758541; eV | |||
 | 25-Feb-2021 | /Ref_Structures CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -25.59901010; eV | |||
 | 25-Feb-2021 | /Ref_Structures H2O | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 19:06:03) gamma-only | Geometry optimization | DFT | - | -14.72932378; eV |
Results 81-90 of 204 (Search time: 0.002 seconds).