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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2021 | U(bis-imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -33.95632707; Eh | |||
| 14-Sep-2021 | U(O)(imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -31.15459044; Eh | |||
 | 24-Jul-2023 | u-et-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4272.862408691; Eh | |||
 | 24-Jul-2023 | u-et-dimer-dangling | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4272.826812430; Eh | |||
 | 24-Jul-2023 | u-et-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2136.414856388; Eh | |||
 | 24-Jul-2023 | u-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4744.463090184; Eh | |||
 | 24-Jul-2023 | u-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2372.211155367; Eh | |||
 | 24-Jul-2023 | u-ph-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization TS | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -6101.087968940; Eh | |||
 | 24-Jul-2023 | u-ph-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -3050.522486749; Eh | |||
 | 24-Jul-2023 | u-tbut-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -5216.032024083; Eh | |||
 | 24-Jul-2023 | u-tbut-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2607.996771710; Eh | |||
 | 18-Sep-2019 | U_di-imide_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -33.95245448; Eh | |||
 | 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-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1791.59925806; 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 |