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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Feb-2021 | Fe-s_3CO-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1962.88420566; eV | |||
![]() | 23-Feb-2021 | Fe3_2CO-C2H3 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1986.27592801; eV | |||
![]() | 21-Apr-2021 | _Fe3_bare_TS3 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1961.23212567; eV | |||
![]() | 23-Feb-2021 | Fe3_3CO-C2H4-H2-hydride | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1995.17906289; eV | |||
![]() | 23-Feb-2021 | Fe3_2CO-C2H6 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1995.52175910; eV | |||
![]() | 23-Feb-2021 | Fe3_3CO-C2H4-H2-sigma | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1994.52054716; eV | |||
![]() | 23-Feb-2021 | Fe3_3CO-H2-sigma | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.60063560; eV | |||
![]() | 23-Feb-2021 | Fe3_2CO-C2H5 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1995.32642537; eV | |||
![]() | 21-Apr-2021 | _Fe3_bare_TS2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1953.56063107; eV | |||
![]() | 21-Apr-2021 | _Fe3_bare_TS1 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1953.51167296; eV |
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