Reaction Routes of
HCClO
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ9 TS15
[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ EQ3 ]
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
[ EQ4 ]
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
[ EQ5 ]
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
[ EQ6 ]
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
[ EQ7 ]
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
[ EQ8 ]
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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