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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-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) 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-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-Ti_(F) F-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1705.14145677; eV | ||||
23-Feb-2022 | /UiO66-H_(K_and_L) L-7 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1697.64455507; eV | ||||
23-Feb-2022 | /UiO66-H_(K_and_L) L-TS2-3 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1785.53863954; eV | ||||
23-Feb-2022 | /UiO66-H_(K_and_L) L-TS5-6 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1728.83572955; eV | ||||
23-Feb-2022 | /UiO66-SO3_(N) N-5 | Rellán-Piñeiro, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:20:27) gamma-only | Frequencies | DFT | - | -1740.05363374; 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 |
Results 21-30 of 53 (Search time: 0.001 seconds).