Reaction Routes of
H2C2Cl2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ18 TS69
C2v ENERGY= 0.0 kJ/mol ( -997.7785650 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0343123
CONNECTIONS:
o TS0 (376.0) o EQ1
o TS1 (289.9) o EQ3
o TS2 (345.1) o EQ7
o TS3 (352.3) o EQ8
o UDC0 o
C2h ENERGY= 0.4 kJ/mol ( -997.7784006 Hartree)
Energy+ZPE= -0.4 kJ/mol ZPE= 0.0339999
CONNECTIONS:
o TS0 (376.0) o EQ0
o TS4 (323.6) o EQ1
o TS5 (354.9) o EQ2
o TS6 (318.1) o EQ4
o TS7 (358.4) o EQ7
o TS8 (350.7) o EQ8
o TS9 (353.9) o DDC0
o UDC1 o
C2v ENERGY= 8.6 kJ/mol ( -997.7752975 Hartree)
Energy+ZPE= 7.1 kJ/mol ZPE= 0.0337374
CONNECTIONS:
o TS5 (354.9) o EQ1
o TS10 (328.1) o EQ2
o TS11 (317.3) o EQ5
o TS12 (397.1) o EQ5
o TS13 (358.7) o EQ7
o TS14 (323.9) o DDC1
o TS65 (358.2) o xx
o UDC2 o
o UDC3 o
Cs ENERGY= 241.2 kJ/mol ( -997.6866993 Hartree)
Energy+ZPE= 234.3 kJ/mol ZPE= 0.0316907
CONNECTIONS:
o TS1 (289.9) o EQ0
o TS15 (269.4) o EQ5
o TS16 (333.8) o DDC2
o TS17 (528.2) o DDC3
C1 ENERGY= 257.4 kJ/mol ( -997.6805394 Hartree)
Energy+ZPE= 249.5 kJ/mol ZPE= 0.0312924
CONNECTIONS:
o TS6 (318.1) o EQ1
o TS18 (257.4) o EQ4
o TS19 (641.2) o EQ10
o TS20 (381.6) o DDC4
o TS21 (501.8) o DDC5
C1 ENERGY= 263.2 kJ/mol ( -997.6783216 Hartree)
Energy+ZPE= 258.4 kJ/mol ZPE= 0.0324986
CONNECTIONS:
o TS11 (317.3) o EQ2
o TS12 (397.1) o EQ2
o TS15 (269.4) o EQ3
o TS22 (660.2) o EQ7
o TS23 (787.5) o EQ9
o TS24 (625.0) o EQ11
o TS25 (531.2) o DDC6
o TS26 (630.8) o DDC7
Cs ENERGY= 308.3 kJ/mol ( -997.6611559 Hartree)
Energy+ZPE= 299.2 kJ/mol ZPE= 0.0308458
CONNECTIONS:
o TS27 (350.5) o EQ6
o TS28 (353.1) o DDC8
o TS29 (442.9) o DDC9
o TS30 (488.4) o DDC10
C1 ENERGY= 337.1 kJ/mol ( -997.6501849 Hartree)
Energy+ZPE= 329.3 kJ/mol ZPE= 0.0313386
CONNECTIONS:
o TS2 (345.1) o EQ0
o TS7 (358.4) o EQ1
o TS13 (358.7) o EQ2
o TS22 (660.2) o EQ5
o TS31 (363.8) o EQ7
o UDC4 o
Cs ENERGY= 345.8 kJ/mol ( -997.6468658 Hartree)
Energy+ZPE= 323.6 kJ/mol ZPE= 0.0258436
CONNECTIONS:
o TS3 (352.3) o EQ0
o TS8 (350.7) o EQ1
o TS32 (355.4) o DDC11
o TS33 (390.0) o DDC12
o UDC5 o
Cs ENERGY= 590.3 kJ/mol ( -997.5537233 Hartree)
Energy+ZPE= 577.8 kJ/mol ZPE= 0.0295554
CONNECTIONS:
o TS23 (787.5) o EQ5
o TS34 (608.4) o EQ10
o TS35 (1003.0) o EQ16
o UDC6 o
o UDC7 o
Cs ENERGY= 603.0 kJ/mol ( -997.5488921 Hartree)
Energy+ZPE= 590.2 kJ/mol ZPE= 0.0294455
CONNECTIONS:
o TS19 (641.2) o EQ4
o TS34 (608.4) o EQ9
o TS36 (771.7) o DDC13
o TS37 (924.4) o DDC14
o UDC8 o
[ EQ11 ] Cs ENERGY= 623.4 kJ/mol ( -997.5411108 Hartree)
Energy+ZPE= 607.4 kJ/mol ZPE= 0.0282260
CONNECTIONS:
o TS24 (625.0) o EQ5
o TS38 (660.8) o EQ11
[ EQ12 ] C1 ENERGY= 661.8 kJ/mol ( -997.5264820 Hartree)
Energy+ZPE= 640.1 kJ/mol ZPE= 0.0260438
CONNECTIONS:
o TS39 (683.0) o EQ12
o TS40 (1025.4) o EQ17
o TS41 (1093.7) o EQ17
o TS42 (1023.9) o DDC15
o TS43 (1032.4) o DDC16
o UDC9 o
[ EQ13 ] Cs ENERGY= 706.7 kJ/mol ( -997.5093976 Hartree)
Energy+ZPE= 689.7 kJ/mol ZPE= 0.0278420
CONNECTIONS:
o TS44 (713.5) o EQ13
o TS45 (711.5) o DDC17
o UDC10 o
o UDC11 o
[ EQ14 ] C2v ENERGY= 713.3 kJ/mol ( -997.5068762 Hartree)
Energy+ZPE= 695.9 kJ/mol ZPE= 0.0276799
CONNECTIONS:
o TS46 (717.3) o EQ15
o TS47 (720.1) o DDC18
o UDC12 o
[ EQ15 ] C2v ENERGY= 714.5 kJ/mol ( -997.5064305 Hartree)
Energy+ZPE= 696.9 kJ/mol ZPE= 0.0276016
CONNECTIONS:
o TS46 (717.3) o EQ14
o TS48 (719.0) o DDC19
o UDC13 o
[ EQ16 ] C1 ENERGY= 1001.6 kJ/mol ( -997.3970567 Hartree)
Energy+ZPE= 967.4 kJ/mol ZPE= 0.0212888
CONNECTIONS:
o TS35 (1003.0) o EQ9
o TS49 (1001.8) o EQ16
o TS50 (1001.8) o DDC20
[ EQ17 ] C1 ENERGY= 1014.8 kJ/mol ( -997.3920325 Hartree)
Energy+ZPE= 984.5 kJ/mol ZPE= 0.0227717
CONNECTIONS:
o TS40 (1025.4) o EQ12
o TS41 (1093.7) o EQ12
o TS51 (1018.0) o DDC21
[ TS0 ] Animation C1 ENERGY= 376.0 kJ/mol
Energy+ZPE= 363.9 kJ/mol ZPE= 0.0296889
CONNECTIONS:
o EQ0 o EQ1
[ TS1 ] Animation C1 ENERGY= 289.9 kJ/mol
Energy+ZPE= 275.4 kJ/mol ZPE= 0.0287991
CONNECTIONS:
o EQ0 o EQ3
[ TS2 ] Animation C1 ENERGY= 345.1 kJ/mol
Energy+ZPE= 335.9 kJ/mol ZPE= 0.0308190
CONNECTIONS:
o EQ0 o EQ7
[ TS3 ] Animation Cs ENERGY= 352.3 kJ/mol
Energy+ZPE= 327.2 kJ/mol ZPE= 0.0247570
CONNECTIONS:
o EQ0 o EQ8
[ TS4 ] Animation D2h ENERGY= 323.6 kJ/mol
Energy+ZPE= 309.4 kJ/mol ZPE= 0.0289099
CONNECTIONS:
o EQ1 o EQ1
[ TS5 ] Animation C1 ENERGY= 354.9 kJ/mol
Energy+ZPE= 342.0 kJ/mol ZPE= 0.0293858
CONNECTIONS:
o EQ1 o EQ2
[ TS6 ] Animation C1 ENERGY= 318.1 kJ/mol
Energy+ZPE= 302.1 kJ/mol ZPE= 0.0282084
CONNECTIONS:
o EQ1 o EQ4
[ TS7 ] Animation C1 ENERGY= 358.4 kJ/mol
Energy+ZPE= 348.0 kJ/mol ZPE= 0.0303415
CONNECTIONS:
o EQ1 o EQ7
[ TS8 ] Animation Cs ENERGY= 350.7 kJ/mol
Energy+ZPE= 326.0 kJ/mol ZPE= 0.0249077
CONNECTIONS:
o EQ1 o EQ8
[ TS9 ] Animation Cs ENERGY= 353.9 kJ/mol
Energy+ZPE= 328.9 kJ/mol ZPE= 0.0248065
CONNECTIONS:
o EQ1 o DDC0
[ TS10 ] Animation Cs ENERGY= 328.1 kJ/mol
Energy+ZPE= 312.6 kJ/mol ZPE= 0.0284001
CONNECTIONS:
o EQ2 o EQ2
[ TS11 ] Animation C1 ENERGY= 317.3 kJ/mol
Energy+ZPE= 309.3 kJ/mol ZPE= 0.0312466
CONNECTIONS:
o EQ2 o EQ5
[ TS12 ] Animation C1 ENERGY= 397.1 kJ/mol
Energy+ZPE= 386.3 kJ/mol ZPE= 0.0301928
CONNECTIONS:
o EQ2 o EQ5
[ TS13 ] Animation C1 ENERGY= 358.7 kJ/mol
Energy+ZPE= 346.0 kJ/mol ZPE= 0.0294669
CONNECTIONS:
o EQ2 o EQ7
[ TS14 ] Animation Cs ENERGY= 323.9 kJ/mol
Energy+ZPE= 304.0 kJ/mol ZPE= 0.0267388
CONNECTIONS:
o EQ2 o DDC1
[ TS15 ] Animation C1 ENERGY= 269.4 kJ/mol
Energy+ZPE= 263.4 kJ/mol ZPE= 0.0320165
CONNECTIONS:
o EQ3 o EQ5
[ TS16 ] Animation C1 ENERGY= 333.8 kJ/mol
Energy+ZPE= 318.7 kJ/mol ZPE= 0.0285771
CONNECTIONS:
o EQ3 o DDC2
[ TS17 ] Animation Cs ENERGY= 528.2 kJ/mol
Energy+ZPE= 501.0 kJ/mol ZPE= 0.0239571
CONNECTIONS:
o EQ3 o DDC3
[ TS18 ] Animation C1 ENERGY= 257.4 kJ/mol
Energy+ZPE= 249.0 kJ/mol ZPE= 0.0311112
CONNECTIONS:
o EQ4 o EQ4
[ TS19 ] Animation Cs ENERGY= 641.2 kJ/mol
Energy+ZPE= 626.9 kJ/mol ZPE= 0.0288708
CONNECTIONS:
o EQ4 o EQ10
[ TS20 ] Animation C1 ENERGY= 381.6 kJ/mol
Energy+ZPE= 365.8 kJ/mol ZPE= 0.0282964
CONNECTIONS:
o EQ4 o DDC4
[ TS21 ] Animation Cs ENERGY= 501.8 kJ/mol
Energy+ZPE= 470.8 kJ/mol ZPE= 0.0225163
CONNECTIONS:
o EQ4 o DDC5
[ TS22 ] Animation C1 ENERGY= 660.2 kJ/mol
Energy+ZPE= 638.4 kJ/mol ZPE= 0.0260047
CONNECTIONS:
o EQ5 o EQ7
[ TS23 ] Animation Cs ENERGY= 787.5 kJ/mol
Energy+ZPE= 773.5 kJ/mol ZPE= 0.0289679
CONNECTIONS:
o EQ5 o EQ9
[ TS24 ] Animation C1 ENERGY= 625.0 kJ/mol
Energy+ZPE= 608.2 kJ/mol ZPE= 0.0279128
CONNECTIONS:
o EQ5 o EQ11
[ TS25 ] Animation C1 ENERGY= 531.2 kJ/mol
Energy+ZPE= 507.8 kJ/mol ZPE= 0.0254022
CONNECTIONS:
o EQ5 o DDC6
[ TS26 ] Animation C1 ENERGY= 630.8 kJ/mol
Energy+ZPE= 613.9 kJ/mol ZPE= 0.0278579
CONNECTIONS:
o EQ5 o DDC7
[ TS27 ] Animation C2v ENERGY= 350.5 kJ/mol
Energy+ZPE= 337.2 kJ/mol ZPE= 0.0292377
CONNECTIONS:
o EQ6 o EQ6
[ TS28 ] Animation Cs ENERGY= 353.1 kJ/mol
Energy+ZPE= 339.6 kJ/mol ZPE= 0.0291707
CONNECTIONS:
o EQ6 o DDC8
[ TS29 ] Animation C1 ENERGY= 442.9 kJ/mol
Energy+ZPE= 414.8 kJ/mol ZPE= 0.0236196
CONNECTIONS:
o EQ6 o DDC9
[ TS30 ] Animation Cs ENERGY= 488.4 kJ/mol
Energy+ZPE= 474.9 kJ/mol ZPE= 0.0291663
CONNECTIONS:
o EQ6 o DDC10
[ TS31 ] Animation Cs ENERGY= 363.8 kJ/mol
Energy+ZPE= 352.8 kJ/mol ZPE= 0.0301257
CONNECTIONS:
o EQ7 o EQ7
[ TS32 ] Animation Cs ENERGY= 355.4 kJ/mol
Energy+ZPE= 325.6 kJ/mol ZPE= 0.0229624
CONNECTIONS:
o EQ8 o DDC11
[ TS33 ] Animation Cs ENERGY= 390.0 kJ/mol
Energy+ZPE= 365.0 kJ/mol ZPE= 0.0248050
CONNECTIONS:
o EQ8 o DDC12
[ TS34 ] Animation C1 ENERGY= 608.4 kJ/mol
Energy+ZPE= 595.2 kJ/mol ZPE= 0.0292697
CONNECTIONS:
o EQ9 o EQ10
[ TS35 ] Animation C1 ENERGY= 1003.0 kJ/mol
Energy+ZPE= 968.2 kJ/mol ZPE= 0.0210523
CONNECTIONS:
o EQ9 o EQ16
[ TS36 ] Animation Cs ENERGY= 771.7 kJ/mol
Energy+ZPE= 757.8 kJ/mol ZPE= 0.0290358
CONNECTIONS:
o EQ10 o DDC13
[ TS37 ] Animation C1 ENERGY= 924.4 kJ/mol
Energy+ZPE= 900.3 kJ/mol ZPE= 0.0251247
CONNECTIONS:
o EQ10 o DDC14
[ TS38 ] Animation C1 ENERGY= 660.8 kJ/mol
Energy+ZPE= 642.2 kJ/mol ZPE= 0.0272421
CONNECTIONS:
o EQ11 o EQ11
[ TS39 ] Animation Cs ENERGY= 683.0 kJ/mol
Energy+ZPE= 667.0 kJ/mol ZPE= 0.0282247
CONNECTIONS:
o EQ12 o EQ12
[ TS40 ] Animation C1 ENERGY= 1025.4 kJ/mol
Energy+ZPE= 992.3 kJ/mol ZPE= 0.0217211
CONNECTIONS:
o EQ12 o EQ17
[ TS41 ] Animation C1 ENERGY= 1093.7 kJ/mol
Energy+ZPE= 1057.8 kJ/mol ZPE= 0.0206378
CONNECTIONS:
o EQ12 o EQ17
[ TS42 ] Animation C1 ENERGY= 1023.9 kJ/mol
Energy+ZPE= 990.9 kJ/mol ZPE= 0.0217587
CONNECTIONS:
o EQ12 o DDC15
[ TS43 ] Animation C1 ENERGY= 1032.4 kJ/mol
Energy+ZPE= 999.9 kJ/mol ZPE= 0.0219481
CONNECTIONS:
o EQ12 o DDC16
[ TS44 ] Animation C2h ENERGY= 713.5 kJ/mol
Energy+ZPE= 695.0 kJ/mol ZPE= 0.0272848
CONNECTIONS:
o EQ13 o EQ13
[ TS45 ] Animation C1 ENERGY= 711.5 kJ/mol
Energy+ZPE= 691.7 kJ/mol ZPE= 0.0267847
CONNECTIONS:
o EQ13 o DDC17
[ TS46 ] Animation C2v ENERGY= 717.3 kJ/mol
Energy+ZPE= 698.9 kJ/mol ZPE= 0.0272860
CONNECTIONS:
o EQ14 o EQ15
[ TS47 ] Animation C2 ENERGY= 720.1 kJ/mol
Energy+ZPE= 698.8 kJ/mol ZPE= 0.0262151
CONNECTIONS:
o EQ14 o DDC18
[ TS48 ] Animation C2 ENERGY= 719.0 kJ/mol
Energy+ZPE= 698.9 kJ/mol ZPE= 0.0266517
CONNECTIONS:
o EQ15 o DDC19
[ TS49 ] Animation Cs ENERGY= 1001.8 kJ/mol
Energy+ZPE= 966.9 kJ/mol ZPE= 0.0210035
CONNECTIONS:
o EQ16 o EQ16
[ TS50 ] Animation C1 ENERGY= 1001.8 kJ/mol
Energy+ZPE= 965.8 kJ/mol ZPE= 0.0206103
CONNECTIONS:
o EQ16 o DDC20
[ TS51 ] Animation C1 ENERGY= 1018.0 kJ/mol
Energy+ZPE= 985.7 kJ/mol ZPE= 0.0219986
CONNECTIONS:
o EQ17 o DDC21
[ TS52 ] Animation Cs ENERGY= 428.7 kJ/mol
Energy+ZPE= 413.8 kJ/mol ZPE= 0.0286415
CONNECTIONS:
o DDC23 o DDC22
[ TS53 ] Animation C1 ENERGY= 632.7 kJ/mol
Energy+ZPE= 614.7 kJ/mol ZPE= 0.0274681
CONNECTIONS:
o DDC25 o DDC24
[ TS54 ] Animation C1 ENERGY= 664.8 kJ/mol
Energy+ZPE= 637.2 kJ/mol ZPE= 0.0238004
CONNECTIONS:
o DDC27 o DDC26
[ TS55 ] Animation C1 ENERGY= 665.4 kJ/mol
Energy+ZPE= 637.6 kJ/mol ZPE= 0.0237339
CONNECTIONS:
o DDC29 o DDC28
[ TS56 ] Animation C1 ENERGY= 667.3 kJ/mol
Energy+ZPE= 642.4 kJ/mol ZPE= 0.0248376
CONNECTIONS:
o DDC31 o DDC30
[ TS57 ] Animation C1 ENERGY= 668.5 kJ/mol
Energy+ZPE= 642.3 kJ/mol ZPE= 0.0243497
CONNECTIONS:
o DDC33 o DDC32
[ TS58 ] Animation C1 ENERGY= 669.5 kJ/mol
Energy+ZPE= 643.9 kJ/mol ZPE= 0.0245618
CONNECTIONS:
o DDC35 o DDC34
[ TS59 ] Animation C1 ENERGY= 670.4 kJ/mol
Energy+ZPE= 641.6 kJ/mol ZPE= 0.0233257
CONNECTIONS:
o DDC37 o DDC36
[ TS60 ] Animation Cs ENERGY= 692.7 kJ/mol
Energy+ZPE= 663.3 kJ/mol ZPE= 0.0230964
CONNECTIONS:
o DDC39 o DDC38
[ TS61 ] Animation Cs ENERGY= 692.9 kJ/mol
Energy+ZPE= 659.9 kJ/mol ZPE= 0.0217581
CONNECTIONS:
o DDC41 o DDC40
[ TS62 ] Animation Cs ENERGY= 701.7 kJ/mol
Energy+ZPE= 681.9 kJ/mol ZPE= 0.0267681
CONNECTIONS:
o DDC43 o DDC42
[ TS63 ] Animation C2v ENERGY= 704.9 kJ/mol
Energy+ZPE= 683.8 kJ/mol ZPE= 0.0262672
CONNECTIONS:
o DDC45 o DDC44
[ TS64 ] Animation Cs ENERGY= 707.1 kJ/mol
Energy+ZPE= 691.3 kJ/mol ZPE= 0.0282925
CONNECTIONS:
o DDC47 o DDC46
[ TS65 ] Animation Cs ENERGY= 358.2 kJ/mol
Energy+ZPE= 346.7 kJ/mol ZPE= 0.0299300
CONNECTIONS:
o xx o EQ2
[ TS66 ] Animation C1 ENERGY= 431.8 kJ/mol
Energy+ZPE= 413.4 kJ/mol ZPE= 0.0272962
CONNECTIONS:
o xx o DC
[ TS67 ] Animation C1 ENERGY= 263.5 kJ/mol
Energy+ZPE= 258.1 kJ/mol ZPE= 0.0322509
CONNECTIONS:
o xx o xx
[ TS68 ] Animation Cs ENERGY= 360.6 kJ/mol
Energy+ZPE= 336.7 kJ/mol ZPE= 0.0252205
CONNECTIONS:
o xx o xx
[ DDC0 ]
Cs ENERGY= 178.2 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS9 o EQ1
[ DDC1 ]
Cs ENERGY= 179.6 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS14 o EQ2
[ DDC2 ]
C1 ENERGY= 177.6 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS16 o EQ3
[ DDC3 ]
Cs ENERGY= 349.4 kJ/mol
FRAGMENTS:
C2Cl2 H H
CONNECTIONS:
o TS17 o EQ3
[ DDC4 ]
C1 ENERGY= 231.3 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS20 o EQ4
[ DDC5 ]
Cs ENERGY= 284.5 kJ/mol
FRAGMENTS:
C2Cl2 H H
CONNECTIONS:
o TS21 o EQ4
[ DDC6 ]
C1 ENERGY= 383.7 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS25 o EQ5
[ DDC7 ]
Cs ENERGY= 596.0 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS26 o EQ5
[ DDC8 ]
Cs ENERGY= 195.9 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS28 o EQ6
[ DDC9 ]
C1 ENERGY= 279.4 kJ/mol
FRAGMENTS:
H2C2 Cl2
CONNECTIONS:
o TS29 o EQ6
[ DDC10 ]
Cs ENERGY= 443.6 kJ/mol
FRAGMENTS:
H2C2 Cl2
CONNECTIONS:
o TS30 o EQ6
[ DDC11 ]
Cs ENERGY= 207.0 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS32 o EQ8
[ DDC12 ]
Cs ENERGY= 189.2 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS33 o EQ8
[ DDC13 ]
Cs ENERGY= 413.6 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS36 o EQ10
[ DDC14 ]
C1 ENERGY= 562.7 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS37 o EQ10
[ DDC15 ]
C1 ENERGY= 614.9 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS42 o EQ12
[ DDC16 ]
C1 ENERGY= 993.0 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS43 o EQ12
[ DDC17 ]
C1 ENERGY= 672.9 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS45 o EQ13
[ DDC18 ]
C1 ENERGY= 681.3 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS47 o EQ14
[ DDC19 ]
C2 ENERGY= 678.8 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS48 o EQ15
[ DDC20 ]
C1 ENERGY= 873.0 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS50 o EQ16
[ DDC21 ]
C1 ENERGY= 692.4 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o TS51 o EQ17
[ DDC22 ]
Cs ENERGY= 238.7 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o TS52 o DDC23
[ DDC23 ]
Cs ENERGY= 294.6 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS52 o DDC22
[ DDC24 ]
Cs ENERGY= 596.1 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS53 o DDC25
[ DDC25 ]
Cs ENERGY= 595.8 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS53 o DDC24
[ DDC26 ]
C1 ENERGY= 664.6 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS54 o DDC27
[ DDC27 ]
C1 ENERGY= 595.0 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS54 o DDC26
[ DDC28 ]
C1 ENERGY= 665.3 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS55 o DDC29
[ DDC29 ]
C1 ENERGY= 665.4 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS55 o DDC28
[ DDC30 ]
C1 ENERGY= 663.8 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS56 o DDC31
[ DDC31 ]
C1 ENERGY= 663.7 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS56 o DDC30
[ DDC32 ]
C1 ENERGY= 668.1 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS57 o DDC33
[ DDC33 ]
C1 ENERGY= 668.5 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS57 o DDC32
[ DDC34 ]
C1 ENERGY= 668.5 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS58 o DDC35
[ DDC35 ]
C1 ENERGY= 667.8 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS58 o DDC34
[ DDC36 ]
C1 ENERGY= 670.3 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS59 o DDC37
[ DDC37 ]
C1 ENERGY= 670.3 kJ/mol
FRAGMENTS:
HCCl HCCl
CONNECTIONS:
o TS59 o DDC36
[ DDC38 ]
Cs ENERGY= 596.4 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS60 o DDC39
[ DDC39 ]
C1 ENERGY= 596.0 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS60 o DDC38
[ DDC40 ]
C1 ENERGY= 692.8 kJ/mol
FRAGMENTS:
CCl2 H2C
CONNECTIONS:
o TS61 o DDC41
[ DDC41 ]
C1 ENERGY= 690.4 kJ/mol
FRAGMENTS:
CCl2 H2C
CONNECTIONS:
o TS61 o DDC40
[ DDC42 ]
C1 ENERGY= 694.3 kJ/mol
FRAGMENTS:
CCl H2CCl
CONNECTIONS:
o TS62 o DDC43
[ DDC43 ]
C1 ENERGY= 700.7 kJ/mol
FRAGMENTS:
CCl H2CCl
CONNECTIONS:
o TS62 o DDC42
[ DDC44 ]
C1 ENERGY= 670.4 kJ/mol
FRAGMENTS:
CCl H2CCl
CONNECTIONS:
o TS63 o DDC45
[ DDC45 ]
Cs ENERGY= 672.2 kJ/mol
FRAGMENTS:
CCl H2CCl
CONNECTIONS:
o TS63 o DDC44
[ DDC46 ]
C1 ENERGY= 670.2 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS64 o DDC47
[ DDC47 ]
C1 ENERGY= 670.2 kJ/mol
FRAGMENTS:
H2C2Cl2
CONNECTIONS:
o TS64 o DDC46
[ UDC0 ]
Cs ENERGY= 533.8 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 552.4 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ1 o
[ UDC2 ]
Cs ENERGY= 348.2 kJ/mol
FRAGMENTS:
H2C2Cl Cl
CONNECTIONS:
o EQ2 o
[ UDC3 ]
Cs ENERGY= 564.4 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ2 o
[ UDC4 ]
C1 ENERGY= 775.4 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ7 o
[ UDC5 ]
C1 ENERGY= 359.3 kJ/mol
FRAGMENTS:
HC2Cl HCl
CONNECTIONS:
o EQ8 o
[ UDC6 ]
C1 ENERGY= 797.0 kJ/mol
FRAGMENTS:
C H2CCl2
CONNECTIONS:
o EQ9 o
[ UDC7 ]
C1 ENERGY= 1075.3 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ9 o
[ UDC8 ]
C1 ENERGY= 793.0 kJ/mol
FRAGMENTS:
C H2CCl2
CONNECTIONS:
o EQ10 o
[ UDC9 ]
C1 ENERGY= 1056.1 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ12 o
[ UDC10 ]
Cs ENERGY= 1135.2 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ13 o
[ UDC11 ]
Cs ENERGY= 1136.9 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ13 o
[ UDC12 ]
Cs ENERGY= 1135.7 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ14 o
[ UDC13 ]
Cs ENERGY= 1128.0 kJ/mol
FRAGMENTS:
HC2Cl2 H
CONNECTIONS:
o EQ15 o
xx: This is an exceptional case, which could not be assigned during the GRRM
procedures. It is possibly due to a very shallow well of numerical thresholds,
a minimum with negative Hessians, or artifacts associated with the computation.
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