Reaction Routes of
H2CS
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ4 TS6
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
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
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
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
Cs ENERGY= 369.5 kJ/mol
Energy+ZPE= 349.2 kJ/mol ZPE= 0.0171895
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 434.3 kJ/mol
Energy+ZPE= 412.9 kJ/mol ZPE= 0.0167439
CONNECTIONS:
o EQ0 o EQ2
Cs ENERGY= 392.5 kJ/mol
Energy+ZPE= 367.3 kJ/mol ZPE= 0.0152982
CONNECTIONS:
o EQ0 o DDC0
Cs ENERGY= 313.4 kJ/mol
Energy+ZPE= 298.4 kJ/mol ZPE= 0.0192089
CONNECTIONS:
o EQ1 o EQ2
C1 ENERGY= 381.5 kJ/mol
Energy+ZPE= 363.5 kJ/mol ZPE= 0.0180527
CONNECTIONS:
o EQ1 o EQ2
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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