Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_16_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -295.10719884; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_16_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.45148935; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_15_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -302.73144040; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_1_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -409.56030202; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_14_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -311.00157274; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_1_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.54839805; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_13_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -317.64337212; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_11_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -332.25205040; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_10_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -341.12579406; eV | |||
 | 22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_1_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -410.28916082; eV |
Results 2131-2140 of 6322 (Search time: 0.003 seconds).
Discover
Calculation type
Method
- 878 DFT