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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Feb-2022 | /UiO66-H_(K_and_L) L-1 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1672.31730482; eV | |||
 | 23-Feb-2022 | /UiO66-H_(K_and_L) K-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1728.73225581; eV | |||
 | 23-Feb-2022 | /UiO66-SO3_(N) N-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1739.46254955; eV |
Results 51-53 of 53 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 53 DFT