Reaction Routes of
CO2
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ3 TS2
[ EQ0 ]
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
[ EQ1 ]
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
[ 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
[ TS0 ] Animation
Cs ENERGY= 648.3 kJ/mol Energy+ZPE= 633.3 kJ/mol ZPE= 0.0058643 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
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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