Reaction Routes of
H12C6
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/CC-PVTZ

© 2009 Koichi OHNO


Explored: EQ2 TS2
[ EQ0 ]
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
[ 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
[ TS0 ] Animation
C1 ENERGY= 49.2 kJ/mol Energy+ZPE= 47.8 kJ/mol ZPE= 0.1695354 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
C2v ENERGY= 31.2 kJ/mol Energy+ZPE= 30.3 kJ/mol ZPE= 0.1697364 CONNECTIONS: o EQ1 o EQ1

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