Reaction Routes of
H2OS
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ3 TS7
C1 ENERGY= 0.0 kJ/mol ( -474.5687666 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0223987
CONNECTIONS:
o TS0 ( 18.8) o EQ0
o TS1 ( 32.8) o EQ0
o TS2 (281.2) o EQ1
o TS3 (203.5) o EQ2
o UDC0 o
o UDC1 o
Cs ENERGY= 105.8 kJ/mol ( -474.5284564 Hartree)
Energy+ZPE= 101.5 kJ/mol ZPE= 0.0207440
CONNECTIONS:
o TS2 (281.2) o EQ0
o TS4 (282.7) o EQ1
o UDC2 o
Cs ENERGY= 136.3 kJ/mol ( -474.5168462 Hartree)
Energy+ZPE= 143.8 kJ/mol ZPE= 0.0252601
CONNECTIONS:
o TS3 (203.5) o EQ0
o TS5 (159.9) o EQ2
o TS6 (412.7) o DDC0
o UDC3 o
Cs ENERGY= 18.8 kJ/mol
Energy+ZPE= 16.3 kJ/mol ZPE= 0.0214370
CONNECTIONS:
o EQ0 o EQ0
Cs ENERGY= 32.8 kJ/mol
Energy+ZPE= 29.6 kJ/mol ZPE= 0.0211624
CONNECTIONS:
o EQ0 o EQ0
C1 ENERGY= 281.2 kJ/mol
Energy+ZPE= 268.2 kJ/mol ZPE= 0.0174411
CONNECTIONS:
o EQ0 o EQ1
C1 ENERGY= 203.5 kJ/mol
Energy+ZPE= 194.6 kJ/mol ZPE= 0.0189921
CONNECTIONS:
o EQ0 o EQ2
C2v ENERGY= 282.7 kJ/mol
Energy+ZPE= 273.9 kJ/mol ZPE= 0.0190528
CONNECTIONS:
o EQ1 o EQ1
C2v ENERGY= 159.9 kJ/mol
Energy+ZPE= 163.2 kJ/mol ZPE= 0.0236732
CONNECTIONS:
o EQ2 o EQ2
C1 ENERGY= 412.7 kJ/mol
Energy+ZPE= 390.2 kJ/mol ZPE= 0.0138135
CONNECTIONS:
o EQ2 o DDC0
[ DDC0 ]
C1 ENERGY= 229.9 kJ/mol
FRAGMENTS:
OS H H
CONNECTIONS:
o TS6 o EQ2
[ UDC0 ]
C1 ENERGY= 373.4 kJ/mol
FRAGMENTS:
HOS H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
C1 ENERGY= 446.4 kJ/mol
FRAGMENTS:
HOS H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
C1 ENERGY= 395.7 kJ/mol
FRAGMENTS:
HOS H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
Cs ENERGY= 246.5 kJ/mol
FRAGMENTS:
H2O S
CONNECTIONS:
o EQ2 o
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