Reaction Routes of
H12C6
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/CC-PVTZ
© 2009 Koichi OHNO
Explored: EQ2 TS2
D3d ENERGY= 0.0 kJ/mol ( -235.9784140 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.1700805
CONNECTIONS:
o TS0 ( 49.2) o EQ1
D2 ENERGY= 27.0 kJ/mol ( -235.9681176 Hartree)
Energy+ZPE= 26.4 kJ/mol ZPE= 0.1698550
CONNECTIONS:
o TS0 ( 49.2) o EQ0
o TS1 ( 31.2) o EQ1
C1 ENERGY= 49.2 kJ/mol
Energy+ZPE= 47.8 kJ/mol ZPE= 0.1695354
CONNECTIONS:
o EQ0 o EQ1
C2v ENERGY= 31.2 kJ/mol
Energy+ZPE= 30.3 kJ/mol ZPE= 0.1697364
CONNECTIONS:
o EQ1 o EQ1
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