Reaction Routes of
H2C2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ2 TS1
Dooh ENERGY= 0.0 kJ/mol ( -77.3256461 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0266335
CONNECTIONS:
o TS0 (200.4) o EQ1
o UDC0 o
C2v ENERGY= 172.9 kJ/mol ( -77.2597948 Hartree)
Energy+ZPE= 165.7 kJ/mol ZPE= 0.0238726
CONNECTIONS:
o TS0 (200.4) o EQ0
o UDC1 o
o UDC2 o
Cs ENERGY= 200.4 kJ/mol
Energy+ZPE= 185.9 kJ/mol ZPE= 0.0210960
CONNECTIONS:
o EQ0 o EQ1
[ UDC0 ]
Cooh ENERGY= 644.1 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 660.8 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ1 o
[ UDC2 ]
Cs ENERGY= 1048.0 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ1 o
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