benchmark2019
CC-BY-4.0
The original dataset source can be reviewed here
This dataset derived results are published in:
Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
Journal: PCCP
DOI: 10.1039/C9CP00105K
View as
- ROOT
- fe_acac2trien
- fe_aq6
- fe_en3
- fe_tacn2
