Reaction Routes of
H2C2
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ2 TS1
[ EQ0 ]
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
[ EQ1 ]
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
[ TS0 ] Animation
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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