Reaction Routes of
CO2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ3 TS2
Dooh ENERGY= 0.0 kJ/mol ( -188.5809395 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0115921
CONNECTIONS:
o TS0 (648.3) o EQ1
o UDC0 o
C2v ENERGY= 597.5 kJ/mol ( -188.3533762 Hartree)
Energy+ZPE= 585.0 kJ/mol ZPE= 0.0068203
CONNECTIONS:
o TS0 (648.3) o EQ0
o TS1 (752.7) o EQ2
Cooh ENERGY= 687.1 kJ/mol ( -188.3192399 Hartree)
Energy+ZPE= 677.0 kJ/mol ZPE= 0.0077428
CONNECTIONS:
o TS1 (752.7) o EQ1
o UDC1 o
o UDC2 o
Cs ENERGY= 648.3 kJ/mol
Energy+ZPE= 633.3 kJ/mol ZPE= 0.0058643
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 752.7 kJ/mol
Energy+ZPE= 736.7 kJ/mol ZPE= 0.0055155
CONNECTIONS:
o EQ1 o EQ2
[ UDC0 ]
Cooh ENERGY= 794.0 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cooh ENERGY= 809.2 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ2 o
[ UDC2 ]
Cs ENERGY= 1398.6 kJ/mol
FRAGMENTS:
CONNECTIONS:
o EQ2 o
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