Reaction Routes of
H8C4
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G**
© 2009 Koichi OHNO
Explored: EQ12 TS122
C2v ENERGY= 0.0 kJ/mol ( -157.2388485 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.1081200
CONNECTIONS:
o TS0 ( 9.2) o EQ0
o TS1 (393.8) o EQ0
o TS2 (468.3) o EQ0
o TS3 (495.6) o EQ0
o TS4 (432.7) o EQ3
o TS5 (467.3) o EQ6
o TS6 (367.0) o EQ8
o TS7 (354.5) o EQ10
o TS8 (357.8) o EQ11
o TS9 (446.6) o DDC0
o TS10 (458.0) o DDC1
o TS11 (492.9) o DDC2
o TS12 (493.2) o DDC3
o TS13 (493.8) o DDC4
o TS14 (501.3) o DDC5
o TS15 (514.1) o DDC6
o UDC0 o
o UDC1 o
C2h ENERGY= 0.9 kJ/mol ( -157.2385194 Hartree)
Energy+ZPE= 0.8 kJ/mol ZPE= 0.1080835
CONNECTIONS:
o TS16 ( 9.4) o EQ1
o TS17 (706.8) o EQ1
o TS18 (456.8) o EQ2
o TS19 (357.2) o EQ3
o TS20 (359.4) o EQ3
o TS21 (464.6) o EQ3
o TS22 (322.0) o EQ7
o TS23 (431.4) o EQ9
o TS24 (432.5) o EQ10
o TS25 (361.0) o EQ11
o TS26 (439.9) o DDC7
o TS27 (446.4) o DDC8
o TS28 (478.7) o DDC9
o TS29 (478.8) o DDC10
o TS30 (541.1) o DDC11
o UDC2 o
o UDC3 o
C2v ENERGY= 6.4 kJ/mol ( -157.2364045 Hartree)
Energy+ZPE= 6.8 kJ/mol ZPE= 0.1082574
CONNECTIONS:
o TS18 (456.8) o EQ1
o TS31 ( 11.1) o EQ2
o TS32 (371.0) o EQ6
o TS33 (463.3) o EQ6
o TS34 (416.3) o EQ7
o TS35 (328.6) o EQ9
o TS36 (363.0) o EQ10
o TS37 (285.8) o DDC12
o TS38 (448.6) o DDC13
o TS39 (450.2) o DDC14
o TS40 (477.6) o DDC15
o TS41 (526.9) o DDC16
o UDC4 o
o UDC5 o
C1 ENERGY= 15.9 kJ/mol ( -157.2327989 Hartree)
Energy+ZPE= 17.4 kJ/mol ZPE= 0.1086772
CONNECTIONS:
o TS4 (432.7) o EQ0
o TS19 (357.2) o EQ1
o TS20 (359.4) o EQ1
o TS21 (464.6) o EQ1
o TS42 ( 24.6) o EQ3
o TS43 ( 28.8) o EQ3
o TS44 ( 25.8) o EQ4
o TS45 (396.3) o EQ5
o TS46 (363.3) o EQ6
o TS47 (376.7) o EQ6
o TS48 (377.2) o EQ6
o TS49 (391.4) o EQ6
o TS50 (337.2) o EQ7
o TS51 (340.3) o EQ8
o TS52 (446.6) o DDC17
o TS53 (450.0) o DDC18
o TS54 (467.8) o DDC19
o TS55 (491.0) o DDC20
o TS56 (491.3) o DDC21
o TS57 (495.7) o DDC22
o TS58 (495.8) o DDC23
o TS59 (508.5) o DDC24
o UDC6 o
o UDC7 o
o UDC8 o
o UDC9 o
o UDC10 o
o UDC11 o
o UDC12 o
Cs ENERGY= 17.5 kJ/mol ( -157.2321968 Hartree)
Energy+ZPE= 19.4 kJ/mol ZPE= 0.1088336
CONNECTIONS:
o TS44 ( 25.8) o EQ3
o TS60 ( 33.1) o EQ4
o TS61 (367.6) o EQ4
o TS62 (383.6) o EQ4
o TS63 (445.2) o EQ4
o TS64 (368.4) o EQ6
o TS65 (393.8) o EQ6
o TS66 (343.7) o EQ9
o TS67 (438.6) o DDC25
o TS68 (488.6) o DDC26
o UDC13 o
o UDC14 o
o UDC15 o
o UDC16 o
o UDC17 o
D2d ENERGY= 37.8 kJ/mol ( -157.2244513 Hartree)
Energy+ZPE= 45.4 kJ/mol ZPE= 0.1110096
CONNECTIONS:
o TS45 (396.3) o EQ3
o TS69 ( 41.4) o EQ5
o TS70 (393.7) o EQ6
o TS71 (577.7) o EQ6
o TS72 (396.7) o DDC27
o TS73 (484.8) o DDC28
o TS74 (488.3) o DDC29
o TS75 (516.6) o DDC30
o TS76 (547.6) o DDC31
o UDC18 o
o UDC19 o
Cs ENERGY= 39.7 kJ/mol ( -157.2237109 Hartree)
Energy+ZPE= 43.8 kJ/mol ZPE= 0.1096939
CONNECTIONS:
o TS5 (467.3) o EQ0
o TS32 (371.0) o EQ2
o TS33 (463.3) o EQ2
o TS46 (363.3) o EQ3
o TS47 (376.7) o EQ3
o TS48 (377.2) o EQ3
o TS49 (391.4) o EQ3
o TS64 (368.4) o EQ4
o TS65 (393.8) o EQ4
o TS70 (393.7) o EQ5
o TS71 (577.7) o EQ5
o TS77 ( 51.1) o EQ6
o TS78 (357.9) o EQ6
o TS79 (383.4) o EQ6
o TS80 (336.8) o EQ8
o TS81 (466.6) o EQ8
o TS82 (343.2) o EQ10
o TS83 (449.3) o EQ10
o TS84 (345.4) o EQ11
o TS85 (475.5) o EQ11
o TS86 (453.1) o DDC32
o TS87 (481.7) o DDC33
o TS88 (485.6) o DDC34
o UDC20 o
o UDC21 o
o UDC22 o
o UDC23 o
C1 ENERGY= 300.2 kJ/mol ( -157.1245199 Hartree)
Energy+ZPE= 290.1 kJ/mol ZPE= 0.1042756
CONNECTIONS:
o TS22 (322.0) o EQ1
o TS34 (416.3) o EQ2
o TS50 (337.2) o EQ3
o TS89 (305.3) o EQ7
o TS90 (308.5) o EQ7
o TS91 (309.7) o EQ7
o TS92 (308.9) o EQ8
o TS93 (311.4) o EQ8
o TS94 (460.0) o DDC35
o TS95 (471.2) o DDC36
o TS96 (494.2) o DDC37
o TS97 (504.6) o DDC38
o TS98 (794.7) o DDC39
o UDC24 o
o UDC25 o
o UDC26 o
C1 ENERGY= 307.6 kJ/mol ( -157.1216743 Hartree)
Energy+ZPE= 299.9 kJ/mol ZPE= 0.1051770
CONNECTIONS:
o TS6 (367.0) o EQ0
o TS51 (340.3) o EQ3
o TS80 (336.8) o EQ6
o TS81 (466.6) o EQ6
o TS92 (308.9) o EQ7
o TS93 (311.4) o EQ7
o TS99 (315.8) o EQ8
o TS100 (316.9) o EQ9
o TS101 (764.1) o DDC40
C1 ENERGY= 309.6 kJ/mol ( -157.1209277 Hartree)
Energy+ZPE= 299.5 kJ/mol ZPE= 0.1042919
CONNECTIONS:
o TS23 (431.4) o EQ1
o TS35 (328.6) o EQ2
o TS66 (343.7) o EQ4
o TS100 (316.9) o EQ8
o TS102 (312.5) o EQ9
o TS103 (313.7) o EQ9
o TS104 (318.6) o EQ9
o TS105 (476.5) o DDC41
o TS106 (495.3) o DDC42
o TS107 (504.1) o DDC43
o UDC27 o
C1 ENERGY= 342.6 kJ/mol ( -157.1083544 Hartree)
Energy+ZPE= 335.4 kJ/mol ZPE= 0.1053780
CONNECTIONS:
o TS7 (354.5) o EQ0
o TS24 (432.5) o EQ1
o TS36 (363.0) o EQ2
o TS82 (343.2) o EQ6
o TS83 (449.3) o EQ6
o TS108 (348.6) o EQ10
o TS109 (355.1) o EQ10
o TS110 (359.0) o EQ10
o TS111 (360.0) o EQ10
o TS112 (588.7) o DDC44
[ EQ11 ] C1 ENERGY= 344.4 kJ/mol ( -157.1076732 Hartree)
Energy+ZPE= 337.6 kJ/mol ZPE= 0.1055384
CONNECTIONS:
o TS8 (357.8) o EQ0
o TS25 (361.0) o EQ1
o TS84 (345.4) o EQ6
o TS85 (475.5) o EQ6
o TS113 (349.4) o EQ11
o TS114 (355.9) o EQ11
o TS115 (357.6) o EQ11
o TS116 (770.9) o DDC45
o UDC28 o
o UDC29 o
o UDC30 o
[ TS0 ] Animation Cs ENERGY= 9.2 kJ/mol
Energy+ZPE= 8.2 kJ/mol ZPE= 0.1077396
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation C1 ENERGY= 393.8 kJ/mol
Energy+ZPE= 370.9 kJ/mol ZPE= 0.0993887
CONNECTIONS:
o EQ0 o EQ0
[ TS2 ] Animation Cs ENERGY= 468.3 kJ/mol
Energy+ZPE= 451.6 kJ/mol ZPE= 0.1017521
CONNECTIONS:
o EQ0 o EQ0
[ TS3 ] Animation Cs ENERGY= 495.6 kJ/mol
Energy+ZPE= 481.8 kJ/mol ZPE= 0.1028680
CONNECTIONS:
o EQ0 o EQ0
[ TS4 ] Animation C1 ENERGY= 432.7 kJ/mol
Energy+ZPE= 419.8 kJ/mol ZPE= 0.1031979
CONNECTIONS:
o EQ0 o EQ3
[ TS5 ] Animation C1 ENERGY= 467.3 kJ/mol
Energy+ZPE= 446.7 kJ/mol ZPE= 0.1002867
CONNECTIONS:
o EQ0 o EQ6
[ TS6 ] Animation C1 ENERGY= 367.0 kJ/mol
Energy+ZPE= 358.0 kJ/mol ZPE= 0.1046954
CONNECTIONS:
o EQ0 o EQ8
[ TS7 ] Animation C1 ENERGY= 354.5 kJ/mol
Energy+ZPE= 343.4 kJ/mol ZPE= 0.1039041
CONNECTIONS:
o EQ0 o EQ10
[ TS8 ] Animation C1 ENERGY= 357.8 kJ/mol
Energy+ZPE= 347.1 kJ/mol ZPE= 0.1040611
CONNECTIONS:
o EQ0 o EQ11
[ TS9 ] Animation C1 ENERGY= 446.6 kJ/mol
Energy+ZPE= 414.5 kJ/mol ZPE= 0.0959060
CONNECTIONS:
o EQ0 o DDC0
[ TS10 ] Animation C1 ENERGY= 458.0 kJ/mol
Energy+ZPE= 427.2 kJ/mol ZPE= 0.0963812
CONNECTIONS:
o EQ0 o DDC1
[ TS11 ] Animation Cs ENERGY= 492.9 kJ/mol
Energy+ZPE= 470.7 kJ/mol ZPE= 0.0996574
CONNECTIONS:
o EQ0 o DDC2
[ TS12 ] Animation C1 ENERGY= 493.2 kJ/mol
Energy+ZPE= 472.9 kJ/mol ZPE= 0.1003697
CONNECTIONS:
o EQ0 o DDC3
[ TS13 ] Animation C1 ENERGY= 493.8 kJ/mol
Energy+ZPE= 471.8 kJ/mol ZPE= 0.0997420
CONNECTIONS:
o EQ0 o DDC4
[ TS14 ] Animation C1 ENERGY= 501.3 kJ/mol
Energy+ZPE= 481.8 kJ/mol ZPE= 0.1006967
CONNECTIONS:
o EQ0 o DDC5
[ TS15 ] Animation C1 ENERGY= 514.1 kJ/mol
Energy+ZPE= 484.5 kJ/mol ZPE= 0.0968383
CONNECTIONS:
o EQ0 o DDC6
[ TS16 ] Animation Cs ENERGY= 9.4 kJ/mol
Energy+ZPE= 8.2 kJ/mol ZPE= 0.1076766
CONNECTIONS:
o EQ1 o EQ1
[ TS17 ] Animation C1 ENERGY= 706.8 kJ/mol
Energy+ZPE= 671.6 kJ/mol ZPE= 0.0947265
CONNECTIONS:
o EQ1 o EQ1
[ TS18 ] Animation C1 ENERGY= 456.8 kJ/mol
Energy+ZPE= 442.5 kJ/mol ZPE= 0.1026628
CONNECTIONS:
o EQ1 o EQ2
[ TS19 ] Animation C1 ENERGY= 357.2 kJ/mol
Energy+ZPE= 341.1 kJ/mol ZPE= 0.1019929
CONNECTIONS:
o EQ1 o EQ3
[ TS20 ] Animation C1 ENERGY= 359.4 kJ/mol
Energy+ZPE= 342.1 kJ/mol ZPE= 0.1015456
CONNECTIONS:
o EQ1 o EQ3
[ TS21 ] Animation C1 ENERGY= 464.6 kJ/mol
Energy+ZPE= 451.5 kJ/mol ZPE= 0.1031312
CONNECTIONS:
o EQ1 o EQ3
[ TS22 ] Animation C1 ENERGY= 322.0 kJ/mol
Energy+ZPE= 306.8 kJ/mol ZPE= 0.1023477
CONNECTIONS:
o EQ1 o EQ7
[ TS23 ] Animation C1 ENERGY= 431.4 kJ/mol
Energy+ZPE= 415.3 kJ/mol ZPE= 0.1019776
CONNECTIONS:
o EQ1 o EQ9
[ TS24 ] Animation C1 ENERGY= 432.5 kJ/mol
Energy+ZPE= 418.0 kJ/mol ZPE= 0.1025936
CONNECTIONS:
o EQ1 o EQ10
[ TS25 ] Animation C1 ENERGY= 361.0 kJ/mol
Energy+ZPE= 353.0 kJ/mol ZPE= 0.1050690
CONNECTIONS:
o EQ1 o EQ11
[ TS26 ] Animation C1 ENERGY= 439.9 kJ/mol
Energy+ZPE= 408.0 kJ/mol ZPE= 0.0959591
CONNECTIONS:
o EQ1 o DDC7
[ TS27 ] Animation C1 ENERGY= 446.4 kJ/mol
Energy+ZPE= 416.0 kJ/mol ZPE= 0.0965493
CONNECTIONS:
o EQ1 o DDC8
[ TS28 ] Animation C1 ENERGY= 478.7 kJ/mol
Energy+ZPE= 450.2 kJ/mol ZPE= 0.0972765
CONNECTIONS:
o EQ1 o DDC9
[ TS29 ] Animation C1 ENERGY= 478.8 kJ/mol
Energy+ZPE= 461.1 kJ/mol ZPE= 0.1013635
CONNECTIONS:
o EQ1 o DDC10
[ TS30 ] Animation C1 ENERGY= 541.1 kJ/mol
Energy+ZPE= 514.4 kJ/mol ZPE= 0.0979543
CONNECTIONS:
o EQ1 o DDC11
[ TS31 ] Animation C1 ENERGY= 11.1 kJ/mol
Energy+ZPE= 10.4 kJ/mol ZPE= 0.1078617
CONNECTIONS:
o EQ2 o EQ2
[ TS32 ] Animation C1 ENERGY= 371.0 kJ/mol
Energy+ZPE= 355.2 kJ/mol ZPE= 0.1020991
CONNECTIONS:
o EQ2 o EQ6
[ TS33 ] Animation C1 ENERGY= 463.3 kJ/mol
Energy+ZPE= 443.8 kJ/mol ZPE= 0.1006759
CONNECTIONS:
o EQ2 o EQ6
[ TS34 ] Animation C1 ENERGY= 416.3 kJ/mol
Energy+ZPE= 399.5 kJ/mol ZPE= 0.1017361
CONNECTIONS:
o EQ2 o EQ7
[ TS35 ] Animation C1 ENERGY= 328.6 kJ/mol
Energy+ZPE= 313.6 kJ/mol ZPE= 0.1024162
CONNECTIONS:
o EQ2 o EQ9
[ TS36 ] Animation C1 ENERGY= 363.0 kJ/mol
Energy+ZPE= 355.4 kJ/mol ZPE= 0.1052257
CONNECTIONS:
o EQ2 o EQ10
[ TS37 ] Animation Cs ENERGY= 285.8 kJ/mol
Energy+ZPE= 266.3 kJ/mol ZPE= 0.1006801
CONNECTIONS:
o EQ2 o DDC12
[ TS38 ] Animation C1 ENERGY= 448.6 kJ/mol
Energy+ZPE= 418.2 kJ/mol ZPE= 0.0965401
CONNECTIONS:
o EQ2 o DDC13
[ TS39 ] Animation C1 ENERGY= 450.2 kJ/mol
Energy+ZPE= 416.9 kJ/mol ZPE= 0.0954519
CONNECTIONS:
o EQ2 o DDC14
[ TS40 ] Animation C1 ENERGY= 477.6 kJ/mol
Energy+ZPE= 447.9 kJ/mol ZPE= 0.0968082
CONNECTIONS:
o EQ2 o DDC15
[ TS41 ] Animation C1 ENERGY= 526.9 kJ/mol
Energy+ZPE= 499.0 kJ/mol ZPE= 0.0974990
CONNECTIONS:
o EQ2 o DDC16
[ TS42 ] Animation Cs ENERGY= 24.6 kJ/mol
Energy+ZPE= 24.8 kJ/mol ZPE= 0.1081934
CONNECTIONS:
o EQ3 o EQ3
[ TS43 ] Animation C1 ENERGY= 28.8 kJ/mol
Energy+ZPE= 29.3 kJ/mol ZPE= 0.1083096
CONNECTIONS:
o EQ3 o EQ3
[ TS44 ] Animation C1 ENERGY= 25.8 kJ/mol
Energy+ZPE= 26.7 kJ/mol ZPE= 0.1084725
CONNECTIONS:
o EQ3 o EQ4
[ TS45 ] Animation C1 ENERGY= 396.3 kJ/mol
Energy+ZPE= 387.4 kJ/mol ZPE= 0.1047435
CONNECTIONS:
o EQ3 o EQ5
[ TS46 ] Animation C1 ENERGY= 363.3 kJ/mol
Energy+ZPE= 354.1 kJ/mol ZPE= 0.1046305
CONNECTIONS:
o EQ3 o EQ6
[ TS47 ] Animation C1 ENERGY= 376.7 kJ/mol
Energy+ZPE= 369.5 kJ/mol ZPE= 0.1053679
CONNECTIONS:
o EQ3 o EQ6
[ TS48 ] Animation C1 ENERGY= 377.2 kJ/mol
Energy+ZPE= 360.8 kJ/mol ZPE= 0.1018888
CONNECTIONS:
o EQ3 o EQ6
[ TS49 ] Animation C1 ENERGY= 391.4 kJ/mol
Energy+ZPE= 385.9 kJ/mol ZPE= 0.1060261
CONNECTIONS:
o EQ3 o EQ6
[ TS50 ] Animation C1 ENERGY= 337.2 kJ/mol
Energy+ZPE= 323.1 kJ/mol ZPE= 0.1027619
CONNECTIONS:
o EQ3 o EQ7
[ TS51 ] Animation C1 ENERGY= 340.3 kJ/mol
Energy+ZPE= 326.9 kJ/mol ZPE= 0.1030016
CONNECTIONS:
o EQ3 o EQ8
[ TS52 ] Animation C1 ENERGY= 446.6 kJ/mol
Energy+ZPE= 429.8 kJ/mol ZPE= 0.1017190
CONNECTIONS:
o EQ3 o DDC17
[ TS53 ] Animation C1 ENERGY= 450.0 kJ/mol
Energy+ZPE= 419.9 kJ/mol ZPE= 0.0966559
CONNECTIONS:
o EQ3 o DDC18
[ TS54 ] Animation C1 ENERGY= 467.8 kJ/mol
Energy+ZPE= 450.2 kJ/mol ZPE= 0.1014242
CONNECTIONS:
o EQ3 o DDC19
[ TS55 ] Animation C1 ENERGY= 491.0 kJ/mol
Energy+ZPE= 462.2 kJ/mol ZPE= 0.0971606
CONNECTIONS:
o EQ3 o DDC20
[ TS56 ] Animation C1 ENERGY= 491.3 kJ/mol
Energy+ZPE= 466.0 kJ/mol ZPE= 0.0984706
CONNECTIONS:
o EQ3 o DDC21
[ TS57 ] Animation C1 ENERGY= 495.7 kJ/mol
Energy+ZPE= 458.8 kJ/mol ZPE= 0.0940630
CONNECTIONS:
o EQ3 o DDC22
[ TS58 ] Animation C1 ENERGY= 495.8 kJ/mol
Energy+ZPE= 457.7 kJ/mol ZPE= 0.0936232
CONNECTIONS:
o EQ3 o DDC23
[ TS59 ] Animation C1 ENERGY= 508.5 kJ/mol
Energy+ZPE= 472.0 kJ/mol ZPE= 0.0942180
CONNECTIONS:
o EQ3 o DDC24
[ TS60 ] Animation Cs ENERGY= 33.1 kJ/mol
Energy+ZPE= 33.7 kJ/mol ZPE= 0.1083506
CONNECTIONS:
o EQ4 o EQ4
[ TS61 ] Animation Cs ENERGY= 367.6 kJ/mol
Energy+ZPE= 347.8 kJ/mol ZPE= 0.1005902
CONNECTIONS:
o EQ4 o EQ4
[ TS62 ] Animation C1 ENERGY= 383.6 kJ/mol
Energy+ZPE= 364.5 kJ/mol ZPE= 0.1008445
CONNECTIONS:
o EQ4 o EQ4
[ TS63 ] Animation C1 ENERGY= 445.2 kJ/mol
Energy+ZPE= 426.7 kJ/mol ZPE= 0.1010757
CONNECTIONS:
o EQ4 o EQ4
[ TS64 ] Animation C1 ENERGY= 368.4 kJ/mol
Energy+ZPE= 353.7 kJ/mol ZPE= 0.1025252
CONNECTIONS:
o EQ4 o EQ6
[ TS65 ] Animation C1 ENERGY= 393.8 kJ/mol
Energy+ZPE= 387.6 kJ/mol ZPE= 0.1057481
CONNECTIONS:
o EQ4 o EQ6
[ TS66 ] Animation C1 ENERGY= 343.7 kJ/mol
Energy+ZPE= 329.8 kJ/mol ZPE= 0.1028096
CONNECTIONS:
o EQ4 o EQ9
[ TS67 ] Animation C1 ENERGY= 438.6 kJ/mol
Energy+ZPE= 408.7 kJ/mol ZPE= 0.0967212
CONNECTIONS:
o EQ4 o DDC25
[ TS68 ] Animation C1 ENERGY= 488.6 kJ/mol
Energy+ZPE= 465.6 kJ/mol ZPE= 0.0993652
CONNECTIONS:
o EQ4 o DDC26
[ TS69 ] Animation D4h ENERGY= 41.4 kJ/mol
Energy+ZPE= 48.0 kJ/mol ZPE= 0.1106328
CONNECTIONS:
o EQ5 o EQ5
[ TS70 ] Animation C1 ENERGY= 393.7 kJ/mol
Energy+ZPE= 384.4 kJ/mol ZPE= 0.1045779
CONNECTIONS:
o EQ5 o EQ6
[ TS71 ] Animation C1 ENERGY= 577.7 kJ/mol
Energy+ZPE= 551.6 kJ/mol ZPE= 0.0981880
CONNECTIONS:
o EQ5 o EQ6
[ TS72 ] Animation C1 ENERGY= 396.7 kJ/mol
Energy+ZPE= 385.1 kJ/mol ZPE= 0.1037155
CONNECTIONS:
o EQ5 o DDC27
[ TS73 ] Animation Cs ENERGY= 484.8 kJ/mol
Energy+ZPE= 460.6 kJ/mol ZPE= 0.0989145
CONNECTIONS:
o EQ5 o DDC28
[ TS74 ] Animation Cs ENERGY= 488.3 kJ/mol
Energy+ZPE= 462.4 kJ/mol ZPE= 0.0982667
CONNECTIONS:
o EQ5 o DDC29
[ TS75 ] Animation Cs ENERGY= 516.6 kJ/mol
Energy+ZPE= 505.8 kJ/mol ZPE= 0.1040086
CONNECTIONS:
o EQ5 o DDC30
[ TS76 ] Animation C1 ENERGY= 547.6 kJ/mol
Energy+ZPE= 526.8 kJ/mol ZPE= 0.1001918
CONNECTIONS:
o EQ5 o DDC31
[ TS77 ] Animation Cs ENERGY= 51.1 kJ/mol
Energy+ZPE= 54.2 kJ/mol ZPE= 0.1093107
CONNECTIONS:
o EQ6 o EQ6
[ TS78 ] Animation C1 ENERGY= 357.9 kJ/mol
Energy+ZPE= 351.3 kJ/mol ZPE= 0.1056095
CONNECTIONS:
o EQ6 o EQ6
[ TS79 ] Animation C1 ENERGY= 383.4 kJ/mol
Energy+ZPE= 375.8 kJ/mol ZPE= 0.1052309
CONNECTIONS:
o EQ6 o EQ6
[ TS80 ] Animation C1 ENERGY= 336.8 kJ/mol
Energy+ZPE= 326.6 kJ/mol ZPE= 0.1042502
CONNECTIONS:
o EQ6 o EQ8
[ TS81 ] Animation C1 ENERGY= 466.6 kJ/mol
Energy+ZPE= 454.8 kJ/mol ZPE= 0.1036103
CONNECTIONS:
o EQ6 o EQ8
[ TS82 ] Animation C1 ENERGY= 343.2 kJ/mol
Energy+ZPE= 334.2 kJ/mol ZPE= 0.1046905
CONNECTIONS:
o EQ6 o EQ10
[ TS83 ] Animation C1 ENERGY= 449.3 kJ/mol
Energy+ZPE= 436.2 kJ/mol ZPE= 0.1031486
CONNECTIONS:
o EQ6 o EQ10
[ TS84 ] Animation C1 ENERGY= 345.4 kJ/mol
Energy+ZPE= 336.8 kJ/mol ZPE= 0.1048336
CONNECTIONS:
o EQ6 o EQ11
[ TS85 ] Animation C1 ENERGY= 475.5 kJ/mol
Energy+ZPE= 462.2 kJ/mol ZPE= 0.1030359
CONNECTIONS:
o EQ6 o EQ11
[ TS86 ] Animation C1 ENERGY= 453.1 kJ/mol
Energy+ZPE= 433.2 kJ/mol ZPE= 0.1005513
CONNECTIONS:
o EQ6 o DDC32
[ TS87 ] Animation C1 ENERGY= 481.7 kJ/mol
Energy+ZPE= 455.7 kJ/mol ZPE= 0.0982138
CONNECTIONS:
o EQ6 o DDC33
[ TS88 ] Animation C1 ENERGY= 485.6 kJ/mol
Energy+ZPE= 459.3 kJ/mol ZPE= 0.0980972
CONNECTIONS:
o EQ6 o DDC34
[ TS89 ] Animation C1 ENERGY= 305.3 kJ/mol
Energy+ZPE= 292.5 kJ/mol ZPE= 0.1032627
CONNECTIONS:
o EQ7 o EQ7
[ TS90 ] Animation C1 ENERGY= 308.5 kJ/mol
Energy+ZPE= 297.4 kJ/mol ZPE= 0.1038789
CONNECTIONS:
o EQ7 o EQ7
[ TS91 ] Animation C1 ENERGY= 309.7 kJ/mol
Energy+ZPE= 298.4 kJ/mol ZPE= 0.1038155
CONNECTIONS:
o EQ7 o EQ7
[ TS92 ] Animation C1 ENERGY= 308.9 kJ/mol
Energy+ZPE= 299.9 kJ/mol ZPE= 0.1046935
CONNECTIONS:
o EQ7 o EQ8
[ TS93 ] Animation C1 ENERGY= 311.4 kJ/mol
Energy+ZPE= 302.6 kJ/mol ZPE= 0.1047655
CONNECTIONS:
o EQ7 o EQ8
[ TS94 ] Animation C1 ENERGY= 460.0 kJ/mol
Energy+ZPE= 430.6 kJ/mol ZPE= 0.0969406
CONNECTIONS:
o EQ7 o DDC35
[ TS95 ] Animation C1 ENERGY= 471.2 kJ/mol
Energy+ZPE= 443.3 kJ/mol ZPE= 0.0975110
CONNECTIONS:
o EQ7 o DDC36
[ TS96 ] Animation C1 ENERGY= 494.2 kJ/mol
Energy+ZPE= 472.9 kJ/mol ZPE= 0.1000094
CONNECTIONS:
o EQ7 o DDC37
[ TS97 ] Animation C1 ENERGY= 504.6 kJ/mol
Energy+ZPE= 478.0 kJ/mol ZPE= 0.0980057
CONNECTIONS:
o EQ7 o DDC38
[ TS98 ] Animation C1 ENERGY= 794.7 kJ/mol
Energy+ZPE= 749.3 kJ/mol ZPE= 0.0908375
CONNECTIONS:
o EQ7 o DDC39
[ TS99 ] Animation C1 ENERGY= 315.8 kJ/mol
Energy+ZPE= 307.6 kJ/mol ZPE= 0.1049977
CONNECTIONS:
o EQ8 o EQ8
[ TS100 ] Animation C1 ENERGY= 316.9 kJ/mol
Energy+ZPE= 307.6 kJ/mol ZPE= 0.1045709
CONNECTIONS:
o EQ8 o EQ9
[ TS101 ] Animation C1 ENERGY= 764.1 kJ/mol
Energy+ZPE= 719.5 kJ/mol ZPE= 0.0911338
CONNECTIONS:
o EQ8 o DDC40
[ TS102 ] Animation C1 ENERGY= 312.5 kJ/mol
Energy+ZPE= 301.5 kJ/mol ZPE= 0.1039239
CONNECTIONS:
o EQ9 o EQ9
[ TS103 ] Animation C1 ENERGY= 313.7 kJ/mol
Energy+ZPE= 302.3 kJ/mol ZPE= 0.1037630
CONNECTIONS:
o EQ9 o EQ9
[ TS104 ] Animation C1 ENERGY= 318.6 kJ/mol
Energy+ZPE= 307.9 kJ/mol ZPE= 0.1040613
CONNECTIONS:
o EQ9 o EQ9
[ TS105 ] Animation C1 ENERGY= 476.5 kJ/mol
Energy+ZPE= 455.4 kJ/mol ZPE= 0.1000849
CONNECTIONS:
o EQ9 o DDC41
[ TS106 ] Animation Cs ENERGY= 495.3 kJ/mol
Energy+ZPE= 467.7 kJ/mol ZPE= 0.0975903
CONNECTIONS:
o EQ9 o DDC42
[ TS107 ] Animation Cs ENERGY= 504.1 kJ/mol
Energy+ZPE= 477.6 kJ/mol ZPE= 0.0980397
CONNECTIONS:
o EQ9 o DDC43
[ TS108 ] Animation C1 ENERGY= 348.6 kJ/mol
Energy+ZPE= 339.9 kJ/mol ZPE= 0.1048010
CONNECTIONS:
o EQ10 o EQ10
[ TS109 ] Animation C1 ENERGY= 355.1 kJ/mol
Energy+ZPE= 346.8 kJ/mol ZPE= 0.1049506
CONNECTIONS:
o EQ10 o EQ10
[ TS110 ] Animation Cs ENERGY= 359.0 kJ/mol
Energy+ZPE= 349.5 kJ/mol ZPE= 0.1045057
CONNECTIONS:
o EQ10 o EQ10
[ TS111 ] Animation C1 ENERGY= 360.0 kJ/mol
Energy+ZPE= 350.9 kJ/mol ZPE= 0.1046615
CONNECTIONS:
o EQ10 o EQ10
[ TS112 ] Animation C1 ENERGY= 588.7 kJ/mol
Energy+ZPE= 561.3 kJ/mol ZPE= 0.0976723
CONNECTIONS:
o EQ10 o DDC44
[ TS113 ] Animation C1 ENERGY= 349.4 kJ/mol
Energy+ZPE= 340.8 kJ/mol ZPE= 0.1048443
CONNECTIONS:
o EQ11 o EQ11
[ TS114 ] Animation Cs ENERGY= 355.9 kJ/mol
Energy+ZPE= 346.2 kJ/mol ZPE= 0.1044197
CONNECTIONS:
o EQ11 o EQ11
[ TS115 ] Animation C1 ENERGY= 357.6 kJ/mol
Energy+ZPE= 349.6 kJ/mol ZPE= 0.1050824
CONNECTIONS:
o EQ11 o EQ11
[ TS116 ] Animation C1 ENERGY= 770.9 kJ/mol
Energy+ZPE= 729.9 kJ/mol ZPE= 0.0925179
CONNECTIONS:
o EQ11 o DDC45
[ TS117 ] Animation Cs ENERGY= 517.8 kJ/mol
Energy+ZPE= 484.6 kJ/mol ZPE= 0.0954910
CONNECTIONS:
o DDC47 o DDC46
[ TS118 ] Animation C1 ENERGY= 572.9 kJ/mol
Energy+ZPE= 549.2 kJ/mol ZPE= 0.0990767
CONNECTIONS:
o DDC49 o DDC48
[ TS119 ] Animation C1 ENERGY= 573.7 kJ/mol
Energy+ZPE= 550.5 kJ/mol ZPE= 0.0993003
CONNECTIONS:
o DDC51 o DDC50
[ TS120 ] Animation C1 ENERGY= 756.7 kJ/mol
Energy+ZPE= 721.1 kJ/mol ZPE= 0.0945479
CONNECTIONS:
o DDC53 o DDC52
[ TS121 ] Animation C1 ENERGY= 782.2 kJ/mol
Energy+ZPE= 734.4 kJ/mol ZPE= 0.0899150
CONNECTIONS:
o DDC55 o DDC54
[ DDC0 ]
C1 ENERGY= 433.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS9 o EQ0
[ DDC1 ]
C1 ENERGY= 444.7 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS10 o EQ0
[ DDC2 ]
Cs ENERGY= 179.3 kJ/mol
FRAGMENTS:
H4C H4C3
CONNECTIONS:
o TS11 o EQ0
[ DDC3 ]
C1 ENERGY= 184.3 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS12 o EQ0
[ DDC4 ]
C1 ENERGY= 185.5 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS13 o EQ0
[ DDC5 ]
C1 ENERGY= 214.0 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS14 o EQ0
[ DDC6 ]
C1 ENERGY= 301.2 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS15 o EQ0
[ DDC7 ]
C1 ENERGY= 439.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS26 o EQ1
[ DDC8 ]
C1 ENERGY= 438.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS27 o EQ1
[ DDC9 ]
C1 ENERGY= 223.2 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS28 o EQ1
[ DDC10 ]
C1 ENERGY= 351.4 kJ/mol
FRAGMENTS:
H4C H4C3
CONNECTIONS:
o TS29 o EQ1
[ DDC11 ]
C1 ENERGY= 318.7 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS30 o EQ1
[ DDC12 ]
Cs ENERGY= 174.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS37 o EQ2
[ DDC13 ]
C1 ENERGY= 442.2 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS38 o EQ2
[ DDC14 ]
C1 ENERGY= 450.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS39 o EQ2
[ DDC15 ]
C1 ENERGY= 241.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS40 o EQ2
[ DDC16 ]
C1 ENERGY= 315.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS41 o EQ2
[ DDC17 ]
C1 ENERGY= 399.3 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS52 o EQ3
[ DDC18 ]
C1 ENERGY= 429.1 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS53 o EQ3
[ DDC19 ]
C1 ENERGY= 404.5 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS54 o EQ3
[ DDC20 ]
C1 ENERGY= 448.7 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS55 o EQ3
[ DDC21 ]
C1 ENERGY= 161.7 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS56 o EQ3
[ DDC22 ]
C1 ENERGY= 298.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS57 o EQ3
[ DDC23 ]
C1 ENERGY= 252.8 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS58 o EQ3
[ DDC24 ]
C1 ENERGY= 493.4 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS59 o EQ3
[ DDC25 ]
C1 ENERGY= 428.2 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS67 o EQ4
[ DDC26 ]
C1 ENERGY= 331.2 kJ/mol
FRAGMENTS:
H6C3 H2C
CONNECTIONS:
o TS68 o EQ4
[ DDC27 ]
C1 ENERGY= 185.7 kJ/mol
FRAGMENTS:
H4C2 H4C2
CONNECTIONS:
o TS72 o EQ5
[ DDC28 ]
Cs ENERGY= 470.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS73 o EQ5
[ DDC29 ]
Cs ENERGY= 481.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS74 o EQ5
[ DDC30 ]
C1 ENERGY= 511.0 kJ/mol
FRAGMENTS:
H6C3 H2C
CONNECTIONS:
o TS75 o EQ5
[ DDC31 ]
C1 ENERGY= 212.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS76 o EQ5
[ DDC32 ]
C1 ENERGY= 422.2 kJ/mol
FRAGMENTS:
H5C3 H3C
CONNECTIONS:
o TS86 o EQ6
[ DDC33 ]
C1 ENERGY= 475.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS87 o EQ6
[ DDC34 ]
C1 ENERGY= 481.3 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS88 o EQ6
[ DDC35 ]
C1 ENERGY= 209.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS94 o EQ7
[ DDC36 ]
C1 ENERGY= 242.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS95 o EQ7
[ DDC37 ]
C1 ENERGY= 256.5 kJ/mol
FRAGMENTS:
H4C H4C3
CONNECTIONS:
o TS96 o EQ7
[ DDC38 ]
C1 ENERGY= 288.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS97 o EQ7
[ DDC39 ]
C1 ENERGY= 512.1 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS98 o EQ7
[ DDC40 ]
C1 ENERGY= 549.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS101 o EQ8
[ DDC41 ]
C1 ENERGY= 179.4 kJ/mol
FRAGMENTS:
H4C3 H4C
CONNECTIONS:
o TS105 o EQ9
[ DDC42 ]
Cs ENERGY= 295.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS106 o EQ9
[ DDC43 ]
Cs ENERGY= 283.0 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS107 o EQ9
[ DDC44 ]
C1 ENERGY= 319.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS112 o EQ10
[ DDC45 ]
C1 ENERGY= 501.1 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS116 o EQ11
[ DDC46 ]
Cs ENERGY= 247.3 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS117 o DDC47
[ DDC47 ]
Cs ENERGY= 258.7 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS117 o DDC46
[ DDC48 ]
C1 ENERGY= 452.6 kJ/mol
FRAGMENTS:
H3C H5C3
CONNECTIONS:
o TS118 o DDC49
[ DDC49 ]
C1 ENERGY= 375.2 kJ/mol
FRAGMENTS:
H4C H4C3
CONNECTIONS:
o TS118 o DDC48
[ DDC50 ]
C1 ENERGY= 446.8 kJ/mol
FRAGMENTS:
H5C3 H3C
CONNECTIONS:
o TS119 o DDC51
[ DDC51 ]
C1 ENERGY= 371.5 kJ/mol
FRAGMENTS:
H5C3 H3C
CONNECTIONS:
o TS119 o DDC50
[ DDC52 ]
C1 ENERGY= 546.3 kJ/mol
FRAGMENTS:
H5C3 H3C
CONNECTIONS:
o TS120 o DDC53
[ DDC53 ]
C1 ENERGY= 598.6 kJ/mol
FRAGMENTS:
H6C3 H2C
CONNECTIONS:
o TS120 o DDC52
[ DDC54 ]
C1 ENERGY= 543.9 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS121 o DDC55
[ DDC55 ]
C1 ENERGY= 568.5 kJ/mol
FRAGMENTS:
H6C4 H H
CONNECTIONS:
o TS121 o DDC54
[ UDC0 ]
C1 ENERGY= 440.9 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 533.2 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
C1 ENERGY= 432.4 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
Cs ENERGY= 484.9 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ1 o
[ UDC4 ]
C1 ENERGY= 441.9 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ2 o
[ UDC5 ]
Cs ENERGY= 500.8 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ2 o
[ UDC6 ]
C1 ENERGY= 433.5 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC7 ]
C1 ENERGY= 504.9 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC8 ]
C1 ENERGY= 508.4 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC9 ]
C1 ENERGY= 511.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC10 ]
C1 ENERGY= 514.6 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC11 ]
C1 ENERGY= 534.5 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC12 ]
C1 ENERGY= 540.8 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ3 o
[ UDC13 ]
C1 ENERGY= 501.8 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ4 o
[ UDC14 ]
Cs ENERGY= 508.3 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ4 o
[ UDC15 ]
Cs ENERGY= 514.0 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ4 o
[ UDC16 ]
C1 ENERGY= 534.7 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ4 o
[ UDC17 ]
Cs ENERGY= 536.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ4 o
[ UDC18 ]
Cs ENERGY= 503.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ5 o
[ UDC19 ]
Cs ENERGY= 504.8 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ5 o
[ UDC20 ]
C1 ENERGY= 508.2 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ6 o
[ UDC21 ]
Cs ENERGY= 527.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ6 o
[ UDC22 ]
C1 ENERGY= 541.9 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ6 o
[ UDC23 ]
C1 ENERGY= 544.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ6 o
[ UDC24 ]
C1 ENERGY= 780.4 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ7 o
[ UDC25 ]
C1 ENERGY= 782.5 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ7 o
[ UDC26 ]
C1 ENERGY= 791.5 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ7 o
[ UDC27 ]
C1 ENERGY= 781.4 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ9 o
[ UDC28 ]
C1 ENERGY= 752.1 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ11 o
[ UDC29 ]
C1 ENERGY= 811.5 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ11 o
[ UDC30 ]
C1 ENERGY= 830.3 kJ/mol
FRAGMENTS:
H7C4 H
CONNECTIONS:
o EQ11 o
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