Reaction Routes of
HCClO
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ9 TS15
Cs ENERGY= 0.0 kJ/mol ( -574.1169993 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0192484
CONNECTIONS:
o TS0 (351.9) o EQ2
o TS1 (349.2) o EQ4
o TS2 (806.1) o EQ6
o TS3 (816.2) o EQ7
o TS4 (170.5) o DDC0
o UDC0 o
o UDC1 o
o UDC2 o
Cs ENERGY= 214.3 kJ/mol ( -574.0353909 Hartree)
Energy+ZPE= 210.8 kJ/mol ZPE= 0.0179188
CONNECTIONS:
o TS5 (297.7) o EQ2
o TS6 (285.5) o DDC1
Cs ENERGY= 215.8 kJ/mol ( -574.0348074 Hartree)
Energy+ZPE= 213.8 kJ/mol ZPE= 0.0184861
CONNECTIONS:
o TS0 (351.9) o EQ0
o TS5 (297.7) o EQ1
o TS7 (731.6) o EQ5
o UDC3 o
o UDC4 o
Cs ENERGY= 296.5 kJ/mol ( -574.0040812 Hartree)
Energy+ZPE= 289.4 kJ/mol ZPE= 0.0165629
CONNECTIONS:
o TS8 (350.1) o EQ4
o TS9 (308.8) o DDC2
Cs ENERGY= 344.7 kJ/mol ( -573.9857008 Hartree)
Energy+ZPE= 335.4 kJ/mol ZPE= 0.0157155
CONNECTIONS:
o TS1 (349.2) o EQ0
o TS8 (350.1) o EQ3
Cs ENERGY= 665.3 kJ/mol ( -573.8635832 Hartree)
Energy+ZPE= 654.0 kJ/mol ZPE= 0.0149536
CONNECTIONS:
o TS7 (731.6) o EQ2
o TS10 (887.0) o EQ6
o TS11 (1128.1) o EQ8
o UDC5 o
Cs ENERGY= 678.3 kJ/mol ( -573.8586538 Hartree)
Energy+ZPE= 669.9 kJ/mol ZPE= 0.0160619
CONNECTIONS:
o TS2 (806.1) o EQ0
o TS10 (887.0) o EQ5
o TS12 (789.3) o EQ7
o UDC6 o
Cs ENERGY= 714.1 kJ/mol ( -573.8449962 Hartree)
Energy+ZPE= 705.0 kJ/mol ZPE= 0.0157822
CONNECTIONS:
o TS3 (816.2) o EQ0
o TS12 (789.3) o EQ6
o TS13 (1152.4) o EQ8
o UDC7 o
o UDC8 o
Cs ENERGY= 1083.7 kJ/mol ( -573.7042483 Hartree)
Energy+ZPE= 1066.0 kJ/mol ZPE= 0.0125232
CONNECTIONS:
o TS11 (1128.1) o EQ5
o TS13 (1152.4) o EQ7
o TS14 (1192.8) o DDC3
o UDC9 o
[ TS0 ] Animation Cs ENERGY= 351.9 kJ/mol
Energy+ZPE= 335.2 kJ/mol ZPE= 0.0128916
CONNECTIONS:
o EQ0 o EQ2
[ TS1 ] Animation Cs ENERGY= 349.2 kJ/mol
Energy+ZPE= 337.9 kJ/mol ZPE= 0.0149541
CONNECTIONS:
o EQ0 o EQ4
[ TS2 ] Animation C1 ENERGY= 806.1 kJ/mol
Energy+ZPE= 792.6 kJ/mol ZPE= 0.0140925
CONNECTIONS:
o EQ0 o EQ6
[ TS3 ] Animation C1 ENERGY= 816.2 kJ/mol
Energy+ZPE= 801.6 kJ/mol ZPE= 0.0136758
CONNECTIONS:
o EQ0 o EQ7
[ TS4 ] Animation Cs ENERGY= 170.5 kJ/mol
Energy+ZPE= 157.5 kJ/mol ZPE= 0.0143035
CONNECTIONS:
o EQ0 o DDC0
[ TS5 ] Animation C1 ENERGY= 297.7 kJ/mol
Energy+ZPE= 287.8 kJ/mol ZPE= 0.0154952
CONNECTIONS:
o EQ1 o EQ2
[ TS6 ] Animation Cs ENERGY= 285.5 kJ/mol
Energy+ZPE= 267.3 kJ/mol ZPE= 0.0123266
CONNECTIONS:
o EQ1 o DDC1
[ TS7 ] Animation Cs ENERGY= 731.6 kJ/mol
Energy+ZPE= 717.5 kJ/mol ZPE= 0.0138874
CONNECTIONS:
o EQ2 o EQ5
[ TS8 ] Animation Cs ENERGY= 350.1 kJ/mol
Energy+ZPE= 338.8 kJ/mol ZPE= 0.0149478
CONNECTIONS:
o EQ3 o EQ4
[ TS9 ] Animation Cs ENERGY= 308.8 kJ/mol
Energy+ZPE= 298.7 kJ/mol ZPE= 0.0154197
CONNECTIONS:
o EQ3 o DDC2
[ TS10 ] Animation Cs ENERGY= 887.0 kJ/mol
Energy+ZPE= 864.9 kJ/mol ZPE= 0.0108257
CONNECTIONS:
o EQ5 o EQ6
[ TS11 ] Animation Cs ENERGY= 1128.1 kJ/mol
Energy+ZPE= 1099.8 kJ/mol ZPE= 0.0084534
CONNECTIONS:
o EQ5 o EQ8
[ TS12 ] Animation Cs ENERGY= 789.3 kJ/mol
Energy+ZPE= 778.0 kJ/mol ZPE= 0.0149561
CONNECTIONS:
o EQ6 o EQ7
[ TS13 ] Animation C1 ENERGY= 1152.4 kJ/mol
Energy+ZPE= 1129.6 kJ/mol ZPE= 0.0105798
CONNECTIONS:
o EQ7 o EQ8
[ TS14 ] Animation C1 ENERGY= 1192.8 kJ/mol
Energy+ZPE= 1165.7 kJ/mol ZPE= 0.0089279
CONNECTIONS:
o EQ8 o DDC3
[ DDC0 ]
Cs ENERGY= 34.5 kJ/mol
FRAGMENTS:
HCl CO
CONNECTIONS:
o TS4 o EQ0
[ DDC1 ]
Cs ENERGY= 49.3 kJ/mol
FRAGMENTS:
HCl CO
CONNECTIONS:
o TS6 o EQ1
[ DDC2 ]
Cs ENERGY= 61.8 kJ/mol
FRAGMENTS:
HCl CO
CONNECTIONS:
o TS9 o EQ3
[ DDC3 ]
C1 ENERGY= 76.9 kJ/mol
FRAGMENTS:
HCOCl
CONNECTIONS:
o TS14 o EQ8
[ UDC0 ]
Cs ENERGY= 316.5 kJ/mol
FRAGMENTS:
Cl HCO
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 460.8 kJ/mol
FRAGMENTS:
COCl H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 948.0 kJ/mol
FRAGMENTS:
HCCl O
CONNECTIONS:
o EQ0 o
[ UDC3 ]
Cs ENERGY= 565.9 kJ/mol
FRAGMENTS:
COCl H
CONNECTIONS:
o EQ2 o
[ UDC4 ]
Cs ENERGY= 715.1 kJ/mol
FRAGMENTS:
CCl HO
CONNECTIONS:
o EQ2 o
[ UDC5 ]
Cs ENERGY= 1019.2 kJ/mol
FRAGMENTS:
HOCl C
CONNECTIONS:
o EQ5 o
[ UDC6 ]
Cs ENERGY= 1134.7 kJ/mol
FRAGMENTS:
COCl H
CONNECTIONS:
o EQ6 o
[ UDC7 ]
Cs ENERGY= 1011.9 kJ/mol
FRAGMENTS:
HCCl O
CONNECTIONS:
o EQ7 o
[ UDC8 ]
Cs ENERGY= 1142.5 kJ/mol
FRAGMENTS:
COCl H
CONNECTIONS:
o EQ7 o
[ UDC9 ]
Cs ENERGY= 1246.9 kJ/mol
FRAGMENTS:
COCl H
CONNECTIONS:
o EQ8 o
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