ceria_sac
Calculation database for the paper: Data-driven models for ground and excited states for Single Atoms on Ceria
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-230
This dataset derived results are published in:
Manuscript title: Data-driven models for ground and excited states for Single Atoms on Ceria
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | Ag-2O-0Ce3-00 | Geiger, Julian | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | DFT | - | -853.43616817; eV | ||
 | Ag-2O-1Ce3-28 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96026796; eV | ||
 | Ag-2O-1Ce3-29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96220567; eV | ||
 | Ag-2O-1Ce3-30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.81896552; eV | ||
 | Ag-2O-1Ce3-31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.91899820; eV | ||
 | Ag-2O-1Ce3-32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.91894707; eV | ||
 | Ag-2O-1Ce3-33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.79842481; eV | ||
 | Ag-2O-1Ce3-34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96091111; eV | ||
 | Ag-2O-1Ce3-35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96425387; eV | ||
 | Ag-2O-1Ce3-36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.81797557; eV | ||
 | Ag-2O-2Ce3-28_29 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96420752; eV | ||
 | Ag-2O-2Ce3-28_30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96097189; eV | ||
 | Ag-2O-2Ce3-28_31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96054021; eV | ||
 | Ag-2O-2Ce3-28_32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96524978; eV | ||
 | Ag-2O-2Ce3-28_33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.81585712; eV | ||
 | Ag-2O-2Ce3-28_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.95959458; eV | ||
 | Ag-2O-2Ce3-28_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96226223; eV | ||
 | Ag-2O-2Ce3-28_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.83500162; eV | ||
 | Ag-2O-2Ce3-29_30 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.95962057; eV | ||
 | Ag-2O-2Ce3-29_31 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | DFT | - | -853.96352217; eV |
Collection's Items (Sorted by in order): 1 to 20 of 1470
