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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jul-2020 | rol3_pristine | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.77043332; eV | ||||
30-Jul-2020 | rol3_Br-CH2-Pt-Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.65267503; eV | ||||
30-Jul-2020 | rol3_BrCH-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.61327049; eV | ||||
30-Jul-2020 | rol3_BrCH-Pt-HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.77531346; eV | ||||
30-Jul-2020 | rol3_BrCH3-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -654.88177754; eV | ||||
30-Jul-2020 | rol3_BrCH2-Pt-H | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.51271063; eV | ||||
30-Jul-2020 | rol3_BrCH2-Pt-HBr-H | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.32363925; eV | ||||
30-Jul-2020 | rol3_BrCH2-Pt-Br-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.45991395; eV | ||||
30-Jul-2020 | rol3_BrCH2-Pt-Br-H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -662.34390817; eV | ||||
30-Jul-2020 | rol3_BrCH2-Pt-Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.41808700; eV |
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Program name
- 1403 vasp
Calculation type
- 1346 Geometry optimization
- 42 Single point
- 15 Frequencies
Method
- 1403 DFT