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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2023 | WD-PO4-PBE-D-SFC-OPT | Malcolm, Daniel | AMS; 2020.102; r90821 | Geometry optimization | PBE | - | -648.353888; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-TZ2P-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -732.191888; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-QZ4P-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -731.188923; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-LFC-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -708.702922; eV | |||
 | 26-Sep-2023 | WD-PO4-PBE-DZP-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -719.817360; eV | |||
 | 26-Jun-2023 | /Wells-Dawson_Structures WD-SeO3-PBE-AltOPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -683.576504; eV | |||
 | 26-Jun-2023 | /Non-Potassium_Countercations Li8P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2153.739695; eV | |||
 | 26-Jun-2023 | /Hexalacunary_Frameworks As2W12-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -556.028095; eV | |||
 | 10-Jul-2023 | /Potassium_Countercations K18P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2148.036869; eV | |||
 | 23-Jun-2023 | /Potassium_Countercations K4P8W48-PBE-OPT | Malcolm, Daniel | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -2141.091509; eV |
Results 1-10 of 36 (Search time: 0.001 seconds).
Discover
Subject
Program name
- 36 AMS