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. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2017 | /Gas_Geometries phenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 6 2017 15:19:41) complex | N/A | - | - | -82.89552213; eV | ||||
17-Oct-2017 | /Gas_Geometries C | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -266.64412947; eV | ||||
17-Oct-2017 | /Gas_Geometries G9 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -162.23932904; eV | ||||
17-Oct-2017 | /Gas_Geometries B | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -266.63995884; eV | ||||
5-Nov-2018 | _Pt_hollow | Fako, Edvin | - | N/A | DFT | - | - | ||||
11-Feb-2019 | suzuki_trimer_b | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | N/A | DFT | - | -1991.77387466; eV | ||||
2-Oct-2023 | /CWO_del_config CWO | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -744.96158157; eV | ||||
2-Oct-2023 | /CWO_del_config CWO_H2O-OH3 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -748.29434418; eV | ||||
2-Oct-2023 | ABX3 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -119.45094588; eV | ||||
2-Oct-2023 | /CoSbO4 CoSbO4_defect | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -109.77315040; eV |
Results 41-50 of 231 (Search time: 0.001 seconds).
Discover
Subject
- 58 3D Perovskites
- 58 Lead free