172
L. Mammino
Table 3
(continued)
Complex
Complex relative
energy (kcal/mol)
MIA (kcal/mol)
Charge on Cu (a.u.)
Cu atomic spin
density (Mulliken)
Not corrected
for ZPE
Corrected for
ZPE
Not corrected
for ZPE
Corrected for
ZPE
Natural
Mulliken
d*-β-γ-εˆ-e-Cu-O12
27.311
25.707
−289.907
−289.251
0.94623
0.539069
−0.000140
d-β-γ-ε-b-Cu-O25-O12
30.413
26.023
−287.353
−289.901
0.92826
0.191444
0.001058
d*-β-δ-ε-e-Cu-O12
30.513
28.452
−287.959
−288.378
0.94533
0.586944
0.000099
d-β-γ-c-Cu-O10-π1
38.163
34.912
−282.505
−283.964
0.93322
0.131212
0.029883
d-β-γ-c-Cu-π1
45.439
41.627
−275.229
−277.249
0.88792
0.152611
0.000275
d-β-γ-ε-c-Cu-π1
47.478
44.189
−269.740
−271.525
0.86998
0.315646
0.001614