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The relative composition of the HOMO with respect to metal and bridge ligand character is 73, 72, and 72% metal and 7, 8, and 5% bridge according to B3LYP, mPW1PW91, and BP86, respectively.
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The relative composition of the HOMO-1 with respect to metal and bridge ligand character is 69% metal and 13% bridge according to both B3LYP and mPW1PW91 and 66% metal and 12% bridge according to BP86.
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-
Noodleman, L.1
Peng, C.Y.2
Case, D.A.3
Mouesca, J.-M.4
-
83
-
-
0000262727
-
-
Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigeta, Y.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 319, 223.
-
(2000)
Chem. Phys. Lett.
, vol.319
, pp. 223
-
-
Soda, T.1
Kitagawa, Y.2
Onishi, T.3
Takano, Y.4
Shigeta, Y.5
Nagao, H.6
Yoshioka, Y.7
Yamaguchi, K.8
-
84
-
-
31544480586
-
-
note
-
HS represent the total energy values of the broken-symmetry and high-spin DFT calculations, respectively.
-
-
-
-
85
-
-
2442690754
-
-
Kiehl, P.; Rohmer, M.-M.; Bénard, M. Inorg. Chem. 2004, 43, 3151.
-
(2004)
Inorg. Chem.
, vol.43
, pp. 3151
-
-
Kiehl, P.1
Rohmer, M.-M.2
Bénard, M.3
-
86
-
-
31544447958
-
-
note
-
The B3LYP functional was used for studies involving the BS approach because this functional has a smaller energy overestimation compared to that of the hybrid functional mPW1PW91. For BP86, the broken-symmetry method did not lower the energy.
-
-
-
-
87
-
-
31544446538
-
-
note
-
HS values are given in Table 5.
-
-
-
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