Reaction Routes of
H2OS
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ3 TS7
[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ TS0 ] Animation
Cs ENERGY= 18.8 kJ/mol Energy+ZPE= 16.3 kJ/mol ZPE= 0.0214370 CONNECTIONS: o EQ0 o EQ0
[ TS1 ] Animation
Cs ENERGY= 32.8 kJ/mol Energy+ZPE= 29.6 kJ/mol ZPE= 0.0211624 CONNECTIONS: o EQ0 o EQ0
[ TS2 ] Animation
C1 ENERGY= 281.2 kJ/mol Energy+ZPE= 268.2 kJ/mol ZPE= 0.0174411 CONNECTIONS: o EQ0 o EQ1
[ TS3 ] Animation
C1 ENERGY= 203.5 kJ/mol Energy+ZPE= 194.6 kJ/mol ZPE= 0.0189921 CONNECTIONS: o EQ0 o EQ2
[ TS4 ] Animation
C2v ENERGY= 282.7 kJ/mol Energy+ZPE= 273.9 kJ/mol ZPE= 0.0190528 CONNECTIONS: o EQ1 o EQ1
[ TS5 ] Animation
C2v ENERGY= 159.9 kJ/mol Energy+ZPE= 163.2 kJ/mol ZPE= 0.0236732 CONNECTIONS: o EQ2 o EQ2
[ TS6 ] Animation
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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