Reaction Routes of
H12C6
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G
© 2009 Koichi OHNO
Explored: EQ2 TS2
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
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
C1 ENERGY= 50.2 kJ/mol
Energy+ZPE= 48.8 kJ/mol ZPE= 0.1718849
CONNECTIONS:
o EQ0 o EQ1
C2v ENERGY= 30.8 kJ/mol
Energy+ZPE= 30.0 kJ/mol ZPE= 0.1720979
CONNECTIONS:
o EQ1 o EQ1
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