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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2024 | /Water/Opt-freq HL | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -208.558879; eV | |||
| 7-May-2024 | /Water/Opt-freq L | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -208.540425; eV | |||
| 7-May-2024 | /DMSO/Opt-freq DMSO | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -49.777181; eV | |||
| 7-May-2024 | /DMSO/Opt-freq Azide | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -26.664946; eV | |||
| 7-May-2024 | /DMSO/Opt-freq OCN | Zlatar, Matija | AMS; 2023.104; r115785 | Frequencies | BP86 | - | -27.649223; eV | |||
| 14-Feb-2024 | adsorbed CO2 on Cu | Zhang, Zhiming | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complex | Frequencies | DFT | - | -1227.68670587; eV | |||
| 13-Feb-2024 | adsorbed_(13)CO2_on_Cu | Zhang, Zhiming | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complex | Frequencies | DFT | - | -1227.68669176; eV | |||
 | 13-Feb-2024 | shell | Zhang, Zhiming | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complex | Frequencies | DFT | - | -1227.68266573; eV |
Results 531-538 of 538 (Search time: 0.002 seconds).
Discover
Subject
Method
- 394 DFT
- 83 BP86
- 19 PBEc revPBEx
- 16 PBE+U