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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) 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_(A) A-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1795.50663996; eV | |||
 | 23-Feb-2022 | /UiO66-Ti_(F) F-1 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1680.20722965; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-5 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1739.00936989; eV | |||
 | 23-Feb-2022 | /UiO66_(A) A-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1795.17419410; 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-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 | |||
 | 23-Feb-2022 | /UiO66-Ti_(F) F-2 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1792.98042227; eV | |||
 | 23-Feb-2022 | /UiO66-H_(K_and_L) L-TS6-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1728.56742201; 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 |
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