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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-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) 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-Ce_(I_and_J) J-5 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1731.60333405; 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-Ti_(F) F-TS6-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1735.73969530; eV | |||
 | 23-Feb-2022 | /UiO66-H_(K_and_L) K-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1697.91452140; eV | |||
 | 23-Feb-2022 | /UiO66-H_(K_and_L) K-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1785.75632795; eV | |||
 | 23-Feb-2022 | /UiO66-H_(K_and_L) K2 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1786.57227916; eV | |||
 | 23-Feb-2022 | /UiO66-SO3_(N) N-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1796.19361931; eV |
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