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_4_1 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -388.85462261; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_4_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -388.43816552; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_3_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -395.96262140; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/surface/22/211 POSCAR_4_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -387.85284743; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_4 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.15968609; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.88297701; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -187.79615584; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/211 POSCAR_1_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -186.89065983; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/111 POSCAR_4_3 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.21459620; eV | ||||
22-Mar-2023 | /ini_data_source/CuxO/adO/111 POSCAR_4_5 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -169.21534156; eV |
Results 4261-4270 of 4288 (Search time: 0.005 seconds).
Discover
Subject
- 298 Pt
- 252 DFT
- 200 CeO2
- 192 Nanoparticles
- 170 ceria
- 161 Carbocations
- 161 Lewis acids
- 140 CO
- 128 alloys
- 128 dft
- next >
Calculation type