. Author manuscript; available in PMC: 2011 Nov 9.

Published in final edited form as: J Chem Theory Comput. 2010 Nov 9;6(12):3735–3749. doi: 10.1021/ct100398m

Table 2.

The isomer shift MUE’s for the data set presented in Table I computed with the Wachters and Partridge-1 basis sets and tight convergence criteria. The MUE’s are given in mm/s. The +2 column includes the signals iron atoms with the oxidation state +2. Similarly, the +3,+4 column includes the signals iron atoms with the oxidation state +3 and +4. The ‘all’ column includes all signals. There are 17 signals from the +2 irons and 18 signals from +3,+4.

	Wachters			Partridge-1

Functional	MUE (+2)	MUE (+3, +4)	all	MUE (+2)	MUE (+3, +4)	all

B3LYP	0.0283	0.0285	0.0324	0.0272	0.0238	0.0296
BPW91	0.0358	0.0289	0.0772	0.0349	0.0253	0.0733
M06	0.0334	0.0352	0.0370	0.0524	0.0344	0.0450
M06-2X	0.0380	0.0342	0.0426	0.0581	0.0345	0.0564
OLYP	0.0352	0.0321	0.0756	0.0372	0.0269	0.0703
O3LYP	0.0320	0.0291	0.0461	0.0285	0.0277	0.0420
PBE	0.0355	0.0291	0.0793	0.0350	0.0253	0.0746
SVWN5	0.0355	0.0318	0.0845	0.0383	0.0274	0.0822