View source for Rep:Zw4415:TS

{| class="wikitable"
!
!Gibbs free energy (Hatree)
!Gibbs free energy (kJ/mol)
|-
|Xylylene
|0.178134
|467.6908
|-
|SO<sub>2</sub>
|0.118614
|311.4211
|-
|'''EXO TS'''
|0.092078
|241.7508
|-
|'''ENDO TS'''
|0.090558
|237.76
|-
|'''Cheletropic TS'''
|0.099062
|260.0873
|-
|EXO product
|0.021456
|56.33273
|-
|ENDO product
|0.021696
|56.96285
|-
|Cheletropic product
|<nowiki>-0.000002</nowiki>
|<nowiki>-0.00525</nowiki>
|}
{| class="wikitable"
!
!Exo DA reaction
!Endo DA reaction
!Cheletropic reaction
|-
|Reaction coordinate from IRC
|
|
|
|-
|IRC energy calculation
|
|
|
|}
{| class="wikitable"
!
!cis-Butadiene
!Ethene
!Transition State
!Product
!Bond length
!Bond order 
|-
|
|image di
|image ene
|image ts
|img product
|
|
|-
|C1-C2
|<nowiki>-</nowiki>
|<nowiki>-</nowiki>
|2.11484
|1.53580
|decrease 
|forming
|-
|C2-C3
|<nowiki>-</nowiki>
|1.32731
|1.38205
|1.53764
|increase
|breaking
|-
|C3-C4
|<nowiki>-</nowiki>
|<nowiki>-</nowiki>
|2.11485
|1.53579
|decrease 
|forming
|-
|C4-C5
|1.33529
|<nowiki>-</nowiki>
|1.37977
|1.49261
|increase
|breaking
|-
|C5-C6
|1.46826
|<nowiki>-</nowiki>
|1.41113
|1.33306
|decrease 
|forming
|-
|C6-C1
|1.33537
|<nowiki>-</nowiki>
|1.37972
|1.49261
|increase
|breaking
|}