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1.5 1.0 0.5 0.5 1.0 1.5
6
4
2
2
4
6
1.0 0.5 0.5 1.0
2
1
1
2
1.0 0.5 0.0 0.5 1.0R
0.2
0.4
0.6
0.8
1.0
1.2
1.4
Energy
1.0 0.5 0.5 1.0
0.2
0.4
0.6
0.8
1.0
energy (hartree)
-75 -50 -25 0 25 50 75 100 125 150 175 200
9
12
15
18
21
24
27
30
33
36
39
en
erg
y b
arr
ier
(kca
l/m
ol)
temperature (°C)
five half lives:
1 s
1 h
24 h
B3LYP/6-31g(d)
CBS-QB3
MP2/6-31g(d)
HF/6-31g(d)
0 10 20 30 40 50
activation enthalpy (kcal/mol)
X A
xis
Title
mean absolute error
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