Multiatomic_Pd_catalysts
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-122
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-122
This dataset derived results are published in:
Manuscript title: Atom‐by‐Atom Resolution of Structure‐Function Relations over Low‐Nuclearity Metal Catalysts
Journal: Angew. Chem. Int. Ed.
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | suzuki_dimer_a | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1986.72043957; eV | ||
 | suzuki_dimer_b | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1987.49834548; eV | ||
 | suzuki_dimer_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1986.54194480; eV | ||
 | suzuki_trimer_a | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1991.48284005; eV | ||
 | suzuki_trimer_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1990.73465427; eV | ||
 | suzuki_trimer_b | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1991.77387466; eV | ||
 | hyd_mono_1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1914.03831201; eV | ||
 | hyd_mono_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1913.88865492; eV | ||
 | hyd_mono_4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1994.69153441; eV | ||
 | hyd_mono_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1995.36434339; eV | ||
 | hyd_mono_6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1994.94905230; eV | ||
 | hyd_mono_7 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1996.96293110; eV | ||
 | hyd_dimer_1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1918.37631416; eV | ||
 | hyd_dimer_2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1918.23834134; eV | ||
 | hyd_dimer_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1918.34226595; eV | ||
 | hyd_dimer_4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1999.52733477; eV | ||
 | hyd_dimer_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -2000.71500133; eV | ||
 | hyd_dimer_6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -2001.10103553; eV | ||
 | hyd_dimer_7 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -2000.91559058; eV | ||
 | hyd_trimer_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | - | - | -1922.69644716; eV |
Collection's Items (Sorted by in order): 1 to 20 of 1463
Discover
Stoichiometry
Program name
- 1463 vasp
Calculation type
- 1431 Single point
- 31 Geometry optimization
- 1 N/A
Institution