Reaction Routes of
HCNO
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Cs ENERGY= 0.0 kJ/mol ( -168.6775106 Hartree)
CONNECTIONS:
o TS0 ( 20.9) o EQ0
o TS1 (399.3) o EQ1
o TS2 (617.6) o EQ1
o TS3 (438.7) o EQ3
o TS4 (516.8) o EQ5
o TS5 (565.9) o EQ5
o UDC0 o
o UDC1 o
Cs ENERGY= 122.3 kJ/mol ( -168.6309284 Hartree)
CONNECTIONS:
o TS1 (399.3) o EQ0
o TS2 (617.6) o EQ0
o TS6 (231.3) o EQ1
o TS7 (489.5) o EQ6
o TS8 (1177.4) o EQ8
o UDC2 o
o UDC3 o
o UDC4 o
Dooh ENERGY= 278.0 kJ/mol ( -168.5716153 Hartree)
CONNECTIONS:
o TS9 (569.7) o EQ3
o TS10(646.7) o EQ4
o TS11(590.0) o EQ5
o UDC5 o
o UDC6 o
Cs ENERGY= 364.3 kJ/mol ( -168.5387433 Hartree)
CONNECTIONS:
o TS3 (438.7) o EQ0
o TS9 (569.7) o EQ2
o TS12(753.8) o EQ3
o TS13(640.4) o EQ5
o TS14(803.5) o EQ5
o TS15(841.8) o EQ8
o TS16(847.2) o EQ8
o TS17(878.7) o EQ8
o UDC7 o
Cs ENERGY= 365.0 kJ/mol ( -168.5384873 Hartree)
CONNECTIONS:
o TS10(646.7) o EQ2
o TS18(477.2) o EQ6
o UDC8 o
o UDC9 o
o UDC10 o
C1 ENERGY= 455.6 kJ/mol ( -168.5039948 Hartree)
CONNECTIONS:
o TS4 (516.8) o EQ0
o TS5 (565.9) o EQ0
o TS11(590.0) o EQ2
o TS13(640.4) o EQ3
o TS14(803.5) o EQ3
o TS19(539.5) o EQ5
o TS20(591.7) o EQ7
o UDC11 o
C1 ENERGY= 474.4 kJ/mol ( -168.4968155 Hartree)
CONNECTIONS:
o TS7 (489.5) o EQ1
o TS18(477.2) o EQ4
o UDC12 o
Cs ENERGY= 559.0 kJ/mol ( -168.4646157 Hartree)
CONNECTIONS:
o TS20(591.7) o EQ5
o UDC13 o
o UDC14 o
o UDC15 o
Cs ENERGY= 681.6 kJ/mol ( -168.4179084 Hartree)
CONNECTIONS:
o TS8 (1177.4) o EQ1
o TS15(841.8) o EQ3
o TS16(847.2) o EQ3
o TS17(878.7) o EQ3
o TS21(756.0) o EQ8
o UDC16 o
o UDC17 o
[ TS0 ]
Cooh ENERGY= 20.9 kJ/mol
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ]
Cs ENERGY= 399.3 kJ/mol
CONNECTIONS:
o EQ0 o EQ1
[ TS2 ]
Cs ENERGY= 617.6 kJ/mol
CONNECTIONS:
o EQ0 o EQ1
[ TS3 ]
Cs ENERGY= 438.7 kJ/mol
CONNECTIONS:
o EQ0 o EQ3
[ TS4 ]
C1 ENERGY= 516.8 kJ/mol
CONNECTIONS:
o EQ0 o EQ5
[ TS5 ]
C1 ENERGY= 565.9 kJ/mol
CONNECTIONS:
o EQ0 o EQ5
[ TS6 ]
Cooh ENERGY= 231.3 kJ/mol
CONNECTIONS:
o EQ1 o EQ1
[ TS7 ]
C1 ENERGY= 489.5 kJ/mol
CONNECTIONS:
o EQ1 o EQ6
[ TS8 ]
Cs ENERGY= 1177.4 kJ/mol
CONNECTIONS:
o EQ1 o EQ8
[ TS9 ]
C1 ENERGY= 569.7 kJ/mol
CONNECTIONS:
o EQ2 o EQ3
[ TS10 ]
Cs ENERGY= 646.7 kJ/mol
CONNECTIONS:
o EQ2 o EQ4
[ TS11 ]
Cs ENERGY= 590.0 kJ/mol
CONNECTIONS:
o EQ2 o EQ5
[ TS12 ]
C1 ENERGY= 753.8 kJ/mol
CONNECTIONS:
o EQ3 o EQ3
[ TS13 ]
C1 ENERGY= 640.4 kJ/mol
CONNECTIONS:
o EQ3 o EQ5
[ TS14 ]
C1 ENERGY= 803.5 kJ/mol
CONNECTIONS:
o EQ3 o EQ5
[ TS15 ]
C1 ENERGY= 841.8 kJ/mol
CONNECTIONS:
o EQ3 o EQ8
[ TS16 ]
C1 ENERGY= 847.2 kJ/mol
CONNECTIONS:
o EQ3 o EQ8
[ TS17 ]
Cs ENERGY= 878.7 kJ/mol
CONNECTIONS:
o EQ3 o EQ8
[ TS18 ]
C1 ENERGY= 477.2 kJ/mol
CONNECTIONS:
o EQ4 o EQ6
[ TS19 ]
Cs ENERGY= 539.5 kJ/mol
CONNECTIONS:
o EQ5 o EQ5
[ TS20 ]
C1 ENERGY= 591.7 kJ/mol
CONNECTIONS:
o EQ5 o EQ7
[ TS21 ]
Cooh ENERGY= 756.0 kJ/mol
CONNECTIONS:
o EQ8 o EQ8
[ UDC0 ]
Cs ENERGY= 540.9 kJ/mol
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 586.1 kJ/mol
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 597.5 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC3 ]
Cs ENERGY= 739.4 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC4 ]
Cs ENERGY= 1114.3 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC5 ]
Cooh ENERGY= 738.9 kJ/mol
CONNECTIONS:
o EQ2 o
[ UDC6 ]
Cs ENERGY= 862.7 kJ/mol
CONNECTIONS:
o EQ2 o
[ UDC7 ]
C1 ENERGY= 998.0 kJ/mol
CONNECTIONS:
o EQ3 o
[ UDC8 ]
Cs ENERGY= 734.8 kJ/mol
CONNECTIONS:
o EQ4 o
[ UDC9 ]
Cs ENERGY= 830.9 kJ/mol
CONNECTIONS:
o EQ4 o
[ UDC10 ]
Cs ENERGY= 1248.4 kJ/mol
CONNECTIONS:
o EQ4 o
[ UDC11 ]
C1 ENERGY= 872.2 kJ/mol
CONNECTIONS:
o EQ5 o
[ UDC12 ]
C1 ENERGY= 922.3 kJ/mol
CONNECTIONS:
o EQ6 o
[ UDC13 ]
Cs ENERGY= 601.5 kJ/mol
CONNECTIONS:
o EQ7 o
[ UDC14 ]
Cs ENERGY= 1047.8 kJ/mol
CONNECTIONS:
o EQ7 o
[ UDC15 ]
Cs ENERGY= 1119.1 kJ/mol
CONNECTIONS:
o EQ7 o
[ UDC16 ]
Cs ENERGY= 1017.5 kJ/mol
CONNECTIONS:
o EQ8 o
[ UDC17 ]
Cs ENERGY= 1101.9 kJ/mol
CONNECTIONS:
o EQ8 o
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