Reaction Routes of
H6C2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ2 TS7
D3d ENERGY= 0.0 kJ/mol ( -79.8304211 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0752491
CONNECTIONS:
o TS0 ( 11.8) o EQ0
o TS1 (473.4) o EQ1
o TS2 (473.8) o EQ1
o TS3 (476.0) o EQ1
o TS4 (492.8) o DDC0
o TS5 (531.8) o DDC1
o UDC0 o
C1 ENERGY= 472.7 kJ/mol ( -79.6503892 Hartree)
Energy+ZPE= 449.0 kJ/mol ZPE= 0.0662059
CONNECTIONS:
o TS1 (473.4) o EQ0
o TS2 (473.8) o EQ0
o TS3 (476.0) o EQ0
D3h ENERGY= 11.8 kJ/mol
Energy+ZPE= 10.7 kJ/mol ZPE= 0.0748464
CONNECTIONS:
o EQ0 o EQ0
C1 ENERGY= 473.4 kJ/mol
Energy+ZPE= 447.7 kJ/mol ZPE= 0.0654709
CONNECTIONS:
o EQ0 o EQ1
C1 ENERGY= 473.8 kJ/mol
Energy+ZPE= 447.6 kJ/mol ZPE= 0.0652660
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 476.0 kJ/mol
Energy+ZPE= 456.8 kJ/mol ZPE= 0.0679247
CONNECTIONS:
o EQ0 o EQ1
C1 ENERGY= 492.8 kJ/mol
Energy+ZPE= 452.2 kJ/mol ZPE= 0.0597819
CONNECTIONS:
o EQ0 o DDC0
Cs ENERGY= 531.8 kJ/mol
Energy+ZPE= 503.5 kJ/mol ZPE= 0.0644754
CONNECTIONS:
o EQ0 o DDC1
C2h ENERGY= 566.6 kJ/mol
Energy+ZPE= 538.3 kJ/mol ZPE= 0.0644735
CONNECTIONS:
o DDC3 o DDC2
[ DDC0 ]
C1 ENERGY= 492.9 kJ/mol
FRAGMENTS:
H4C2 H H
CONNECTIONS:
o TS4 o EQ0
[ DDC1 ]
Cs ENERGY= 185.1 kJ/mol
FRAGMENTS:
H4C2 H H
CONNECTIONS:
o TS5 o EQ0
[ DDC2 ]
C2 ENERGY= 407.4 kJ/mol
FRAGMENTS:
H3C H3C
CONNECTIONS:
o TS6 o DDC3
[ DDC3 ]
C2 ENERGY= 407.4 kJ/mol
FRAGMENTS:
H3C H3C
CONNECTIONS:
o TS6 o DDC2
[ UDC0 ]
Cs ENERGY= 475.8 kJ/mol
FRAGMENTS:
H5C2 H
CONNECTIONS:
o EQ0 o
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