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-Ce_(I_and_J) I-1 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1678.94702503; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) J-1 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1675.02595016; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) J-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1787.83237895; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) J-TS6-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1731.02003246; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) J-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1700.18570357; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-2 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1795.68068643; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-1 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1682.55730265; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-TS6-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1738.31005876; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1738.40556339; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-TS6-8 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1738.11609021; eV |
Results 1-10 of 53 (Search time: 0.002 seconds).