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| 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) I-2 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1792.16001871; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) I-5 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1735.52948817; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) I-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1704.06280847; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) I-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1734.91901756; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) I-TS6-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1734.88561327; 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-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1731.18413961; eV | |||
 | 23-Feb-2022 | /UiO66-Ce_(I_and_J) J-2 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1788.36717765; 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 |
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