Bioinorganic Chemistry and Applications / 2010 / Article / Tab 2

Research Article

B3LYP Study on Reduction Mechanisms from O 2 to H 2 O at the Catalytic Sites of Fully Reduced and Mixed-Valence Bovine Cytochrome 𝑐 Oxidases

Table 2

Total energies (au), expectation values of square of spin angular momentums (au), and relative energies (kcal/mol) of optimized intermediates.

Intermediates

1(1, 3)βˆ’5548.5687062.1488
2(1, 1)βˆ’5698.9278050.92970.0
(1, 3)βˆ’5698.9222642.02413.5
3(2, 1)βˆ’5699.2266580.93880.0
4(2, 1)βˆ’5699.2800531.0223βˆ’33.5
5(3, 1)βˆ’5699.4929871.02470.0
6(3, 1)βˆ’5699.5015231.0280βˆ’5.4
7(3, 1)βˆ’5699.5260792.0580βˆ’20.8
8(0, 2)βˆ’5699.0568670.7749
9(1, 2)βˆ’5699.4507060.78430.0
10(1, 2)βˆ’5699.5388160.7663βˆ’55.3
11(2, 2)βˆ’5699.8467140.76720.0
12(2, 2)βˆ’5699.8700500.7720βˆ’14.6
12a(2, 2)βˆ’5699.8662250.7715βˆ’12.2
13(2, 2)βˆ’5699.9062211.7773βˆ’37.3
14(2, 2)βˆ’5776.3649201.7725
15(1, 3)βˆ’5776.6351432.0192
16(2, 3)βˆ’5777.0195462.0295
17(3, 3)βˆ’5777.2617912.0402
18(3, 3)βˆ’5624.3897282.2087
19(2, 4)βˆ’5624.7421383.8743

(C, 2S+1) means (total charge, spin multiplicity).
O2-binding energy: = E( ) βˆ’ E( ) βˆ’ E(O2).
Electron affinity of 2: = E( ) βˆ’ E( ).
-binding energy: = E( ) βˆ’ E( ) βˆ’ E( ).

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