PowerPoint Presentationekwan/pdfs/10... · Reaction profile using the ZPE-corrected energies using the raw energies ZPE 0.01798 x 2626 raw ab initio energy 30 49 219 92.79195 0.01

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