Table 5. Comparison of Experimental and DFT-Calculated ΔE_Q Values of Fe(II) and Fe(III) Spin-Crossover Complexes^c.

compound	temp/K	exptla	B3LYPb
Fe(phen)2(NCS)2 (LS) (1)	77	0.34	0.40
Fe(phen)2(NCS)2 (HS) (20)	77	2.82	2.94
Fe(LN4)(NCS)2 (LS) (2)	80	0.77	0.80
Fe(LN4)(NCS)2 (HS) (21)	80	2.51	2.50
{Fe[HC(3,5-Me2pz)3]2}I2 (LS) (3)	4.2	0.21	0.15
{Fe[HC(3,5-Me2pz)3]2}I2 (HS) (22)	180	3.86	4.00
Fe(thpu)(Hthpu) (LS) (36)	80	3.09	3.45
Fe(thpu)(Hthpu) (HS) (43)	241	0.81	1.17
[Fe(acpa)2]PF6 (LS) (37)	78	2.24	2.24
[Fe(acpa)2]PF6 (HS) (44)	320	0.53	0.67

^aExperimental values were taken from references given in Table 1.

^bIn combination with the STO-TZP basis set. For the abbreviations, also see Table 1.

^cValues are given in mm s^–1.