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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Feb-2021 | Fe3_1CO | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1937.81193826; eV | |||
![]() | 23-Feb-2021 | naked_SAC_C2H4-H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1946.74302369; eV | |||
![]() | 23-Feb-2021 | naked_SAC_C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1937.99003212; eV | |||
![]() | 23-Feb-2021 | Fe3_4CO | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1987.08671924; eV | |||
![]() | 23-Feb-2021 | naked_SAC_C2H4-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1946.57093916; eV | |||
![]() | 23-Feb-2021 | naked_trimer_C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1953.82541835; eV | |||
![]() | 21-Apr-2021 | _Fe3_CO_TS4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1994.53319469; eV | |||
![]() | 21-Apr-2021 | _Fe1_CO_TS2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1970.03929185; eV | |||
![]() | 21-Apr-2021 | _Fe1_CO_TS3 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1978.56191352; eV | |||
![]() | 21-Apr-2021 | _Fe1_CO_TS1 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1970.03929185; eV |
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