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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-May-2019 | CP-3Pd-i16 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1096.79560229; eV | ||||
6-May-2019 | CP-3Pd-i15 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1088.88246899; eV | ||||
6-May-2019 | CP-4Pd-i22 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1131.32089443; eV | ||||
6-May-2019 | CP-4Pd-i11 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1103.66386377; eV | ||||
6-May-2019 | CP-4Pd-i12 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1104.57313877; eV | ||||
6-May-2019 | CP-4Pd-i23 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1132.61470158; eV | ||||
6-May-2019 | CP-4Pd-i24 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1131.17644814; eV | ||||
6-May-2019 | CP-4Pd-i13 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1104.77489776; eV | ||||
6-May-2019 | CP-4Pd-i14 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1103.90170384; eV | ||||
6-May-2019 | CP-4Pd-i25 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1139.52109078; eV |
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Subject
- 171 bixbyite
- 171 co-precipitation
- 171 CO2 reduction
- 171 dry-impregnation
- 171 methanol production
- 171 Microkinetics
- 171 PBE
- 171 Pd-promoted In2O3
Program name
- 171 vasp
Calculation type
Method
- 171 DFT