Reaction Routes of
H2CS
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ4 TS6
[ EQ0 ]
C2v ENERGY= 0.0 kJ/mol ( -437.4623349 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0249073 CONNECTIONS: o TS0 (369.5) o EQ1 o TS1 (434.3) o EQ2 o TS2 (392.5) o DDC0 o UDC0 o o UDC1 o
[ EQ1 ]
Cs ENERGY= 216.6 kJ/mol ( -437.3798322 Hartree) Energy+ZPE= 208.1 kJ/mol ZPE= 0.0216862 CONNECTIONS: o TS0 (369.5) o EQ0 o TS3 (313.4) o EQ2 o TS4 (381.5) o EQ2 o UDC2 o o UDC3 o
[ EQ2 ]
Cs ENERGY= 223.2 kJ/mol ( -437.3773043 Hartree) Energy+ZPE= 212.5 kJ/mol ZPE= 0.0208361 CONNECTIONS: o TS1 (434.3) o EQ0 o TS3 (313.4) o EQ1 o TS4 (381.5) o EQ1 o TS5 (643.2) o EQ3 o UDC4 o o UDC5 o
[ EQ3 ]
C2v ENERGY= 540.2 kJ/mol ( -437.2565792 Hartree) Energy+ZPE= 520.6 kJ/mol ZPE= 0.0174355 CONNECTIONS: o TS5 (643.2) o EQ2 o UDC6 o
[ TS0 ] Animation
Cs ENERGY= 369.5 kJ/mol Energy+ZPE= 349.2 kJ/mol ZPE= 0.0171895 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
Cs ENERGY= 434.3 kJ/mol Energy+ZPE= 412.9 kJ/mol ZPE= 0.0167439 CONNECTIONS: o EQ0 o EQ2
[ TS2 ] Animation
Cs ENERGY= 392.5 kJ/mol Energy+ZPE= 367.3 kJ/mol ZPE= 0.0152982 CONNECTIONS: o EQ0 o DDC0
[ TS3 ] Animation
Cs ENERGY= 313.4 kJ/mol Energy+ZPE= 298.4 kJ/mol ZPE= 0.0192089 CONNECTIONS: o EQ1 o EQ2
[ TS4 ] Animation
C1 ENERGY= 381.5 kJ/mol Energy+ZPE= 363.5 kJ/mol ZPE= 0.0180527 CONNECTIONS: o EQ1 o EQ2
[ TS5 ] Animation
C1 ENERGY= 643.2 kJ/mol Energy+ZPE= 618.1 kJ/mol ZPE= 0.0153312 CONNECTIONS: o EQ2 o EQ3
[ DDC0 ] Cs ENERGY= 205.3 kJ/mol FRAGMENTS: CS H H CONNECTIONS: o TS2 o EQ0
[ UDC0 ] Cs ENERGY= 453.0 kJ/mol FRAGMENTS: HCS H CONNECTIONS: o EQ0 o
[ UDC1 ] C2v ENERGY= 671.1 kJ/mol FRAGMENTS: H2C S CONNECTIONS: o EQ0 o
[ UDC2 ] Cs ENERGY= 635.9 kJ/mol FRAGMENTS: HC HS CONNECTIONS: o EQ1 o
[ UDC3 ] Cs ENERGY= 643.7 kJ/mol FRAGMENTS: HCS H CONNECTIONS: o EQ1 o
[ UDC4 ] Cs ENERGY= 485.2 kJ/mol FRAGMENTS: HCS H CONNECTIONS: o EQ2 o
[ UDC5 ] Cs ENERGY= 656.9 kJ/mol FRAGMENTS: HCS H CONNECTIONS: o EQ2 o
[ UDC6 ] Cs ENERGY= 740.1 kJ/mol FRAGMENTS: HCS H CONNECTIONS: o EQ3 o

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