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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-OCCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.09152453; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-OCCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -416.40918261; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -407.82941651; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -412.17845473; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.24005478; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -420.84162288; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -392.18457461; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.51930446; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -414.69562419; eV | |||
![]() | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.12146130; eV |
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