. Author manuscript; available in PMC: 2013 Jan 10.

Published in final edited form as: J Chem Theory Comput. 2011 Nov 29;8(1):214–223. doi: 10.1021/ct2006456

Table 2.

Observed and calculated vibrations of [Fe(OEP)(NO)].^a

[Fe(OEP)(NO)]		Vibrational frequencies (cm⁻¹)
functional	Basis set	ν(Fe-NO)	δ(Fe-N-O)	ν(N-O)	Ref.
Triclinic crystal (experimental)		517	393	1673	12b

BP86	6-31G*/VTZ	623	417	1719	12b
	6-31+G*(N,O)^b/VTZ	617	415	1689	^e
	6-31G*/TZVP	618	410	1730	^e

MPWPW91	6-31G*/VTZ	621	419	1727	^e
	6-31+G*(N,O)^b/VTZ	615	415	1698	^e
	6-31G*/TZVP	616	410	1739	^e

B3LYP^d	6-31G*/Lanl2DZ	517/521^f	417	1828	^e
B3LYP^d	Lanl2DZ^c	498/504^f	407	1616	10d^h

PBE1PBE	6-31G*/VTZ	547	433	1885	^e

M062X^d	Lanl2DZ				^e

M06L	6-31G*/VTZ	494/499^f	396	1798	^e
	6-31+G*(N,O)^b/VTZ	477/485^f	391	1779	^e
	6-31G*/TZVP	495/500^f	388	1807	^e
	6-31+G*(N,O)^b/TZVP	477/485^f	386	1782	^d
	6-31G*/Lanl2DZ	517	405	1804	^e
	Lanl2DZ^c	448	401	1624	^e

LC-BP86	6-31G*/VTZ	551	443	2001	^e

ωB97X-D	6-31G*/VTZ	532	425	1891	^e
ωB97X-D	6-31+G*(N,O)^b/VTZ	522	422	1865	^e ^f

basis sets: 6-31G* for H, C, N and O; VTZ, TZVP or Lanl2DZ for Fe.

basis set: 6-31G* for H and C, 6-31+G* for N and O.

basis set Lanl2DZ for all the atoms.

basis set VTZ, TZVP for Fe is also applied, but failed to obtain the converged wave functions.

this work.

only isotropic terms, for anisotropic terms, see this work