Reaction Routes of
H12C6
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G

© 2009 Koichi OHNO


Explored: EQ2 TS2
[ EQ0 ]
D3d ENERGY= 0.0 kJ/mol ( -235.8356112 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.1724166 CONNECTIONS: o TS0 ( 50.2) o EQ1
[ EQ1 ]
D2 ENERGY= 26.8 kJ/mol ( -235.8254037 Hartree) Energy+ZPE= 26.2 kJ/mol ZPE= 0.1722008 CONNECTIONS: o TS0 ( 50.2) o EQ0 o TS1 ( 30.8) o EQ1
[ TS0 ] Animation
C1 ENERGY= 50.2 kJ/mol Energy+ZPE= 48.8 kJ/mol ZPE= 0.1718849 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
C2v ENERGY= 30.8 kJ/mol Energy+ZPE= 30.0 kJ/mol ZPE= 0.1720979 CONNECTIONS: o EQ1 o EQ1

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