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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Aug-2020 | /opt/intermediates/Ru/CH3Cl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.70407171; eV | ||||
6-Aug-2020 | /opt/intermediates/Ru/CH3I hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.25121464; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3F fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -274.37903174; eV | ||||
6-Aug-2020 | /opt/intermediates/Ru/CH3I bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.60030332; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3Cl bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -273.02298710; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3Cl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -272.91141521; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3F bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -274.45804329; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3F hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -274.38088475; eV | ||||
6-Aug-2020 | /opt/intermediates/Ru/CHCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.27866271; eV | ||||
6-Aug-2020 | /opt/intermediates/Rh/CH3F top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -274.47522058; eV |
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