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.
Mülliken spin population for the QM/MM-LREC (QM/MM-conventional) optimized AlkB structures. Numbers in parentheses from Ref. 41.
| Reactant | TS | Intermediate | |
|---|---|---|---|
| Fe | 3.23(3.26) | 4.21(4.24) | 4.35(4.35) |
| O | 0.58(0.54) | −0.19(−0.23) | 0.27(0.26) |
| C | 0.00(0.00) | −0.38(−0.38) | −0.92(−0.93) |
| H | 0.00(0.00) | 0.05(0.05) | 0.01(0.01) |
