Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
DFT predicted N3− → Fe3+ CT transition energies (cm−1) obtained using the method developed by Slater
| Q69E N3-Fe3+SOD | N3-Fe3+SOD | N3-Fe3+(Mn)SOD | Y34F N3-Fe3+(Mn)SOD | |
|---|---|---|---|---|
| N3− πnb(ip) → Fe 3dx2-y2 | 26 114 | 26 945 | 27 542 | 27 236 |
| N3− πnb(op) → Fe 3dz2 | 28 607 | 30 373 | 31 445 | 30 082 |
