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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Aug-2020 | /Vibrational-modes freq-CO3-8 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1851.94532391; eV | |||
![]() | 15-Aug-2020 | /Vibrational-modes freq-CO3-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.21907001; eV | |||
![]() | 15-Aug-2020 | /AIMD 4R-red-300-R-final | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1795.73036397; eV | |||
![]() | 15-Aug-2020 | /Vibrational-modes freq-CO3-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1852.25567298; eV | |||
![]() | 15-Aug-2020 | /Vibrational-modes freq-CO3-4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1865.02485313; eV | |||
![]() | 15-Aug-2020 | /NEB NEB-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1872.13000943; eV | |||
![]() | 15-Aug-2020 | /NEB freq-4R-red-glyoxylate | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1872.52717184; eV | |||
![]() | 15-Aug-2020 | /NEB NEB-4R-red-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1873.02786210; eV | |||
![]() | 15-Aug-2020 | /NEB NEB-Cu(100)-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.19039861; eV | |||
![]() | 15-Aug-2020 | /NEB freq-4R-red-OCCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Frequencies | DFT | - | -1872.05234215; eV |
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