Candidate-materials-COR
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-1-245
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-245
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /CuAg Cu(100)-3x3-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -132.86752681; eV | ||
 | /CuAg Cu(100)-3x3-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -136.92572984; eV | ||
 | /CuAg Cu(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -137.83659956; eV | ||
 | /CuAg Cu(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -141.41865224; eV | ||
 | /CuAg Cu(100)-3x3-CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -145.74145997; eV | ||
 | /CuAg Cu(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -141.69690472; eV | ||
 | /CuAg Cu(100)-3x3-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -144.49427200; eV | ||
 | /CuAg Cu(100)-3x3-CHCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -153.94789825; eV | ||
 | /CuAg Cu(100)-3x3-CH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -157.27879926; eV | ||
 | /CuAg Cu(100)-3x3-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -161.91452761; eV | ||
 | /CuAg Cu(100)-3x3-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -157.48440507; eV | ||
 | /CuAg Cu(100)-3x3-O-CHCH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -176.92835848; eV | ||
 | /CuAg Cu(100)-3x3-O-CHCH2COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -179.96530856; eV | ||
 | /CuAg Cu(100)-3x3-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -144.66484831; eV | ||
 | /CuAg Cu(100)-3x3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -153.69663762; eV | ||
 | /CuAg Cu(100)-3x3-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -157.32539580; eV | ||
 | /CuAg Cu(100)-3x3-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -161.60769713; eV | ||
 | /CuAg Cu(100)-3x3-CO-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -157.50707042; eV | ||
 | /CuAg Cu(100)-3x3-OCHCH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -177.75926081; eV | ||
 | /CuAg Cu(100)-3x3-OCHCH2-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -180.82269099; eV |
Collection's Items (Sorted by in order): 1 to 20 of 430
Discover
Subject
- 430 Activation energy
- 430 Alkali cation
- 430 AuPd
- 430 CO-CO coupling
- 430 CuAg
- 430 CuPd
- 430 Electrochemical CO reduction
- 430 Explicit solvation
- 430 Multivalent cation
- 430 NiAl
Method
- 430 DFT
Stoichiometry
Program name
- 430 vasp
Calculation type
Institution