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. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Aug-2020 | /NEB NEB-4R-red-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1873.02786210; eV | ||||
15-Aug-2020 | /NEB NEB-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1872.13000943; eV | ||||
15-Aug-2020 | /NEB freq-Cu(100)-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -349.65738701; eV | ||||
15-Aug-2020 | /NEB freq-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1872.52717184; eV | ||||
15-Aug-2020 | /Vibrational-modes freq-CO3-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.64379268; eV | ||||
15-Aug-2020 | /Vibrational-modes freq-CO3-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.93884441; eV | ||||
15-Aug-2020 | /Vibrational-modes freq-CO3-10 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.53531647; eV | ||||
15-Aug-2020 | /Vibrational-modes freq-CO3-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.62622190; eV | ||||
15-Aug-2020 | /Vibrational-modes freq-CO3-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.25567298; eV | ||||
15-Aug-2020 | /NEB NEB-6L-red-oxalate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1858.16611127; eV |
Results 51-60 of 1089 (Search time: 0.002 seconds).
Discover
Subject
- 1089 Ab initio molecular dynamics
- 1089 Hubbard
- 1089 Nudged elastic band
- 1065 Ab initio calculations
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical CO₂ reduction
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- next >
Method
- 1089 DFT