王昱喬-第十一週作業

•Find the transition state and calculate the barrier height (ΔV ≠  for the following reaction and compare with the previous assignment.

reaction :H2 + H → H + H2

method:

MP2/6-31+G(d,p)

Tip: When you calculate ts, remember to calculate IRC.

 

Data Link : Google Drive 

H3 kcal/mol
Initial state(H2+H) -1039.1
Transition state -1023.8
barrier height 15.3

1 2

 

Find the transition state and calculate the barrier height (ΔV ) for the following reaction.

reaction :CH4 +OH→ H2O + CH3

method:

MP2/6-31+G(d,p)

IRC

EE
CH4+OH- -115.88963
CH4 -40.36952
OH- -75.54105
Barrier Height 0.02094 Hartree
13.1 kcal/mol

4

 3 5

 

Calculate all the exercises in Chapter 11 of the Spartan 20 Tutorial and User's Guide.

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