Table 14.8
Energies in a.u. of the RDFT and UDFT Ms = 0 and Ms = 1 solutions and S
2
of the UDFT solutions of the antiferromagnetic diradicals
Compound
1″a,b
2″a
3
″a
2
″b
3
″b
2
″c
3
″c
Reference energy
−309.0
−463.0
−16.0
−540.0
−771.0
−540.0
−771.0
RDFT Ms = 0
−0.673114
−0.329564
−0.988158
−0.746159
−0.826039
−0.708732
−0.790704
UDFT Ms = 0
–
−0.334033
−0.997662
−0.753867
−0.843252
−0.742907
−0.835563
S
2
–
0.6274
0.8716
0.7852
0.9997
1.0710
1.0749
RDFT Ms = 1
−0.631792
−0.310551
−0.980389
−0.737305
−0.833894
−0.736221
−0.829573
UDFT Ms = 1
−0.634368
−0.314293
−0.994091
−0.741692
−0.8391199
−0.741469
−0.835243
S
2
2.0076
2.0225
2.1395
2.0361
2.0530
2.0465
2.0587
UΔE
ST (eV)
1.054
0.767
0.154
0.543
0.224
0.078
0.018
Topol
ΔE ST (eV)
1.250
0.990
0.356
0.406
0.118
0.0
0.0
2Kab (eV)
0.015
0.008
<10
−3
0.005
0.002
<10
−3
<10
−3
The topological estimates are based on t = 3.5 eV and U = 5 eV
14 Magnetic Properties of Conjugated Hydrocarbons …
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