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-
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2642613236
-
-
note
-
+ for the B3LYP solution indicates that the triplet instability for this wave function is less than that for the RHF wave function.
-
-
-
-
63
-
-
2642642527
-
-
note
-
13a and, as a consequence, the calculated reaction barriers may be incorrect. Therefore, we recommend using the CISD optimized geometries provided that the barrier values are calculated at the QCISD(T) level.
-
-
-
-
65
-
-
2642707092
-
-
note
-
(b) The relative rates of epoxidation of ethylene, propene, styrene, isobutene, and 2-butene with peracetic acid are 1, 22, 59, 484, and 489, respectively.
-
-
-
-
67
-
-
2642650701
-
-
note
-
+ = -0.084012 hartree).
-
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69
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0011083499
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-
-
note
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31
-
-
-
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74
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2642702137
-
-
note
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34b
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75
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84948351019
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2642609041
-
-
note
-
1/2 = 1n 2/k); assuming a first-order rate constant for the O-O bond homolysis in peroxyformic acid and using the G2 calculated Gibbs free energy for the O-O bond cleavage (at 298 K).
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-
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