See all entries for this property (2 total)
Crystal system: monoclinic
a: | 19.2674511 Å |
b: | 7.788913725 Å |
c: | 8.763167748 Å |
α: | 89.999996° |
β: | 95.37403453° |
γ: | 89.9995604° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 2×4×4
Level of relativity: atomic ZORA
Basis set definition: NAO
External repositories:
Crystal system: monoclinic
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: HSE06
K-point grid: 3×4×4
Level of relativity: atomic ZORA with SOC
Basis set definition: NAO
DOI for this data set: 10.6084/m9.figshare.12797483
Data set ID: 1632 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!