Reaction Routes of
H6C2
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ2 TS7
[ EQ0 ]
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
[ EQ1 ]
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
[ TS0 ] Animation
D3h ENERGY= 11.8 kJ/mol Energy+ZPE= 10.7 kJ/mol ZPE= 0.0748464 CONNECTIONS: o EQ0 o EQ0
[ TS1 ] Animation
C1 ENERGY= 473.4 kJ/mol Energy+ZPE= 447.7 kJ/mol ZPE= 0.0654709 CONNECTIONS: o EQ0 o EQ1
[ TS2 ] Animation
C1 ENERGY= 473.8 kJ/mol Energy+ZPE= 447.6 kJ/mol ZPE= 0.0652660 CONNECTIONS: o EQ0 o EQ1
[ TS3 ] Animation
Cs ENERGY= 476.0 kJ/mol Energy+ZPE= 456.8 kJ/mol ZPE= 0.0679247 CONNECTIONS: o EQ0 o EQ1
[ TS4 ] Animation
C1 ENERGY= 492.8 kJ/mol Energy+ZPE= 452.2 kJ/mol ZPE= 0.0597819 CONNECTIONS: o EQ0 o DDC0
[ TS5 ] Animation
Cs ENERGY= 531.8 kJ/mol Energy+ZPE= 503.5 kJ/mol ZPE= 0.0644754 CONNECTIONS: o EQ0 o DDC1
[ TS6 ] Animation
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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