Reaction Routes of
H4C2O
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ15 TS95
Cs ENERGY= 0.0 kJ/mol ( -153.8301203 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0558196
CONNECTIONS:
o TS0 ( 4.6) o EQ0
o TS1 (483.7) o EQ0
o TS2 (491.3) o EQ0
o TS3 (304.4) o EQ1
o TS4 (402.8) o EQ3
o TS5 (367.0) o EQ4
o TS6 (489.1) o EQ6
o TS7 (375.9) o DDC0
o TS8 (448.6) o DDC1
o TS9 (529.8) o DDC2
o UDC0 o
o UDC1 o
Cs ENERGY= 64.2 kJ/mol ( -153.8056771 Hartree)
Energy+ZPE= 66.6 kJ/mol ZPE= 0.0567260
CONNECTIONS:
o TS3 (304.4) o EQ0
o TS10 (336.6) o EQ1
o TS11 (373.2) o EQ1
o TS12 (402.3) o EQ1
o TS13 (414.1) o EQ1
o TS14 ( 88.9) o EQ2
o TS15 (419.9) o EQ2
o TS16 (551.0) o EQ4
o TS17 (361.7) o EQ5
o TS18 (440.8) o EQ9
o TS19 (488.1) o EQ9
o TS20 (449.0) o EQ10
o TS21 (463.5) o EQ10
o TS22 (493.5) o EQ10
o TS23 (430.9) o DDC3
o TS24 (521.7) o DDC4
o TS25 (530.4) o DDC5
o TS26 (538.7) o DDC6
o TS27 (577.0) o DDC7
o UDC2 o
o UDC3 o
Cs ENERGY= 73.2 kJ/mol ( -153.8022273 Hartree)
Energy+ZPE= 74.3 kJ/mol ZPE= 0.0562343
CONNECTIONS:
o TS14 ( 88.9) o EQ1
o TS15 (419.9) o EQ1
o TS28 (388.9) o EQ2
o TS29 (348.4) o EQ4
o TS30 (568.0) o EQ5
o TS31 (448.7) o EQ9
o TS32 (476.4) o EQ9
o TS33 (497.3) o EQ10
o TS34 (428.4) o DDC8
o TS35 (454.9) o DDC9
o TS36 (544.4) o DDC10
o TS37 (544.6) o DDC11
o TS38 (757.9) o DDC12
o UDC4 o
o UDC5 o
o UDC6 o
C2v ENERGY= 115.2 kJ/mol ( -153.7862616 Hartree)
Energy+ZPE= 120.0 kJ/mol ZPE= 0.0576447
CONNECTIONS:
o TS4 (402.8) o EQ0
o TS39 (455.9) o EQ7
o TS40 (385.2) o EQ8
o TS41 (438.7) o EQ9
o TS42 (517.2) o DDC13
o TS43 (663.6) o DDC14
o UDC7 o
Cs ENERGY= 236.8 kJ/mol ( -153.7399356 Hartree)
Energy+ZPE= 235.2 kJ/mol ZPE= 0.0552199
CONNECTIONS:
o TS5 (367.0) o EQ0
o TS16 (551.0) o EQ1
o TS29 (348.4) o EQ2
o TS44 (242.5) o EQ4
o TS45 (687.9) o EQ4
o TS46 (353.4) o EQ5
o TS47 (515.0) o EQ5
o TS48 (519.0) o DDC15
o TS49 (570.9) o DDC16
o UDC8 o
Cs ENERGY= 246.0 kJ/mol ( -153.7364185 Hartree)
Energy+ZPE= 242.0 kJ/mol ZPE= 0.0542894
CONNECTIONS:
o TS17 (361.7) o EQ1
o TS30 (568.0) o EQ2
o TS46 (353.4) o EQ4
o TS47 (515.0) o EQ4
o TS50 (254.4) o EQ5
o TS51 (377.1) o DDC17
o TS52 (528.4) o DDC18
Cs ENERGY= 288.2 kJ/mol ( -153.7203341 Hartree)
Energy+ZPE= 286.6 kJ/mol ZPE= 0.0552210
CONNECTIONS:
o TS6 (489.1) o EQ0
o TS53 (293.1) o EQ6
o TS54 (414.8) o EQ7
o TS55 (494.7) o EQ8
o TS56 (753.2) o EQ13
o UDC9 o
o UDC10 o
Cs ENERGY= 303.3 kJ/mol ( -153.7146161 Hartree)
Energy+ZPE= 300.1 kJ/mol ZPE= 0.0545952
CONNECTIONS:
o TS39 (455.9) o EQ3
o TS54 (414.8) o EQ6
o TS57 (307.3) o EQ7
o TS58 (748.7) o EQ10
o TS59 (745.2) o EQ11
o TS60 (449.0) o DDC19
o TS61 (573.0) o DDC20
o TS62 (737.7) o DDC21
o TS63 (751.3) o DDC22
o UDC11 o
C2v ENERGY= 309.2 kJ/mol ( -153.7123354 Hartree)
Energy+ZPE= 303.5 kJ/mol ZPE= 0.0536587
CONNECTIONS:
o TS40 (385.2) o EQ3
o TS55 (494.7) o EQ6
o TS64 (359.4) o EQ8
o TS65 (439.9) o EQ8
o TS66 (781.9) o EQ11
o TS67 (808.2) o EQ13
o TS68 (810.7) o EQ13
o TS69 (693.7) o DDC23
o TS70 (698.3) o DDC24
o UDC12 o
C1 ENERGY= 420.2 kJ/mol ( -153.6700788 Hartree)
Energy+ZPE= 418.2 kJ/mol ZPE= 0.0550466
CONNECTIONS:
o TS18 (440.8) o EQ1
o TS19 (488.1) o EQ1
o TS31 (448.7) o EQ2
o TS32 (476.4) o EQ2
o TS41 (438.7) o EQ3
o TS71 (670.4) o EQ9
o TS72 (464.9) o EQ10
o TS73 (724.7) o EQ10
o TS74 (717.0) o EQ11
o TS75 (736.5) o EQ12
o UDC13 o
C1 ENERGY= 438.6 kJ/mol ( -153.6630823 Hartree)
Energy+ZPE= 435.6 kJ/mol ZPE= 0.0546725
CONNECTIONS:
o TS20 (449.0) o EQ1
o TS21 (463.5) o EQ1
o TS22 (493.5) o EQ1
o TS33 (497.3) o EQ2
o TS58 (748.7) o EQ7
o TS72 (464.9) o EQ9
o TS73 (724.7) o EQ9
o TS76 (711.4) o EQ10
o TS77 (737.0) o EQ13
o TS78 (780.0) o EQ13
o TS79 (605.6) o DDC25
o TS80 (626.5) o DDC26
o UDC14 o
[ EQ11 ] C1 ENERGY= 706.5 kJ/mol ( -153.5610473 Hartree)
Energy+ZPE= 695.7 kJ/mol ZPE= 0.0516908
CONNECTIONS:
o TS59 (745.2) o EQ7
o TS66 (781.9) o EQ8
o TS74 (717.0) o EQ9
o TS81 (714.2) o EQ11
o TS82 (720.2) o EQ12
o TS83 (736.4) o DDC27
o UDC15 o
[ EQ12 ] Cs ENERGY= 718.6 kJ/mol ( -153.5564013 Hartree)
Energy+ZPE= 704.1 kJ/mol ZPE= 0.0502862
CONNECTIONS:
o TS75 (736.5) o EQ9
o TS82 (720.2) o EQ11
o TS84 (757.7) o DDC28
o UDC16 o
[ EQ13 ] C1 ENERGY= 728.1 kJ/mol ( -153.5528157 Hartree)
Energy+ZPE= 715.9 kJ/mol ZPE= 0.0511849
CONNECTIONS:
o TS56 (753.2) o EQ6
o TS67 (808.2) o EQ8
o TS68 (810.7) o EQ8
o TS77 (737.0) o EQ10
o TS78 (780.0) o EQ10
o TS85 (737.3) o EQ13
o TS86 (762.0) o EQ13
o TS87 (765.9) o EQ13
o UDC17 o
[ EQ14 ] C1 ENERGY= 766.4 kJ/mol ( -153.5382085 Hartree)
Energy+ZPE= 738.9 kJ/mol ZPE= 0.0453623
CONNECTIONS:
o TS88 (786.6) o DDC29
[ TS0 ] Animation Cs ENERGY= 4.6 kJ/mol
Energy+ZPE= 3.9 kJ/mol ZPE= 0.0555396
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation C1 ENERGY= 483.7 kJ/mol
Energy+ZPE= 464.6 kJ/mol ZPE= 0.0485533
CONNECTIONS:
o EQ0 o EQ0
[ TS2 ] Animation C1 ENERGY= 491.3 kJ/mol
Energy+ZPE= 467.6 kJ/mol ZPE= 0.0468025
CONNECTIONS:
o EQ0 o EQ0
[ TS3 ] Animation C1 ENERGY= 304.4 kJ/mol
Energy+ZPE= 290.3 kJ/mol ZPE= 0.0504431
CONNECTIONS:
o EQ0 o EQ1
[ TS4 ] Animation C1 ENERGY= 402.8 kJ/mol
Energy+ZPE= 390.5 kJ/mol ZPE= 0.0511308
CONNECTIONS:
o EQ0 o EQ3
[ TS5 ] Animation Cs ENERGY= 367.0 kJ/mol
Energy+ZPE= 350.9 kJ/mol ZPE= 0.0496730
CONNECTIONS:
o EQ0 o EQ4
[ TS6 ] Animation C1 ENERGY= 489.1 kJ/mol
Energy+ZPE= 478.3 kJ/mol ZPE= 0.0517150
CONNECTIONS:
o EQ0 o EQ6
[ TS7 ] Animation C1 ENERGY= 375.9 kJ/mol
Energy+ZPE= 350.7 kJ/mol ZPE= 0.0462398
CONNECTIONS:
o EQ0 o DDC0
[ TS8 ] Animation C1 ENERGY= 448.6 kJ/mol
Energy+ZPE= 415.3 kJ/mol ZPE= 0.0431313
CONNECTIONS:
o EQ0 o DDC1
[ TS9 ] Animation C1 ENERGY= 529.8 kJ/mol
Energy+ZPE= 507.6 kJ/mol ZPE= 0.0473550
CONNECTIONS:
o EQ0 o DDC2
[ TS10 ] Animation Cs ENERGY= 336.6 kJ/mol
Energy+ZPE= 325.9 kJ/mol ZPE= 0.0517390
CONNECTIONS:
o EQ1 o EQ1
[ TS11 ] Animation Cs ENERGY= 373.2 kJ/mol
Energy+ZPE= 362.4 kJ/mol ZPE= 0.0516944
CONNECTIONS:
o EQ1 o EQ1
[ TS12 ] Animation Cs ENERGY= 402.3 kJ/mol
Energy+ZPE= 390.6 kJ/mol ZPE= 0.0513762
CONNECTIONS:
o EQ1 o EQ1
[ TS13 ] Animation C1 ENERGY= 414.1 kJ/mol
Energy+ZPE= 401.4 kJ/mol ZPE= 0.0509906
CONNECTIONS:
o EQ1 o EQ1
[ TS14 ] Animation C1 ENERGY= 88.9 kJ/mol
Energy+ZPE= 87.7 kJ/mol ZPE= 0.0553735
CONNECTIONS:
o EQ1 o EQ2
[ TS15 ] Animation C1 ENERGY= 419.9 kJ/mol
Energy+ZPE= 407.0 kJ/mol ZPE= 0.0509111
CONNECTIONS:
o EQ1 o EQ2
[ TS16 ] Animation C1 ENERGY= 551.0 kJ/mol
Energy+ZPE= 538.7 kJ/mol ZPE= 0.0511284
CONNECTIONS:
o EQ1 o EQ4
[ TS17 ] Animation C1 ENERGY= 361.7 kJ/mol
Energy+ZPE= 349.2 kJ/mol ZPE= 0.0510506
CONNECTIONS:
o EQ1 o EQ5
[ TS18 ] Animation C1 ENERGY= 440.8 kJ/mol
Energy+ZPE= 433.1 kJ/mol ZPE= 0.0528844
CONNECTIONS:
o EQ1 o EQ9
[ TS19 ] Animation C1 ENERGY= 488.1 kJ/mol
Energy+ZPE= 482.5 kJ/mol ZPE= 0.0536772
CONNECTIONS:
o EQ1 o EQ9
[ TS20 ] Animation C1 ENERGY= 449.0 kJ/mol
Energy+ZPE= 441.4 kJ/mol ZPE= 0.0529084
CONNECTIONS:
o EQ1 o EQ10
[ TS21 ] Animation C1 ENERGY= 463.5 kJ/mol
Energy+ZPE= 454.6 kJ/mol ZPE= 0.0524374
CONNECTIONS:
o EQ1 o EQ10
[ TS22 ] Animation C1 ENERGY= 493.5 kJ/mol
Energy+ZPE= 486.8 kJ/mol ZPE= 0.0532761
CONNECTIONS:
o EQ1 o EQ10
[ TS23 ] Animation C1 ENERGY= 430.9 kJ/mol
Energy+ZPE= 410.5 kJ/mol ZPE= 0.0480372
CONNECTIONS:
o EQ1 o DDC3
[ TS24 ] Animation Cs ENERGY= 521.7 kJ/mol
Energy+ZPE= 492.7 kJ/mol ZPE= 0.0447814
CONNECTIONS:
o EQ1 o DDC4
[ TS25 ] Animation Cs ENERGY= 530.4 kJ/mol
Energy+ZPE= 501.1 kJ/mol ZPE= 0.0446660
CONNECTIONS:
o EQ1 o DDC5
[ TS26 ] Animation C1 ENERGY= 538.7 kJ/mol
Energy+ZPE= 518.6 kJ/mol ZPE= 0.0481786
CONNECTIONS:
o EQ1 o DDC6
[ TS27 ] Animation Cs ENERGY= 577.0 kJ/mol
Energy+ZPE= 547.4 kJ/mol ZPE= 0.0445310
CONNECTIONS:
o EQ1 o DDC7
[ TS28 ] Animation Cs ENERGY= 388.9 kJ/mol
Energy+ZPE= 376.3 kJ/mol ZPE= 0.0510326
CONNECTIONS:
o EQ2 o EQ2
[ TS29 ] Animation C1 ENERGY= 348.4 kJ/mol
Energy+ZPE= 337.9 kJ/mol ZPE= 0.0518344
CONNECTIONS:
o EQ2 o EQ4
[ TS30 ] Animation C1 ENERGY= 568.0 kJ/mol
Energy+ZPE= 553.7 kJ/mol ZPE= 0.0503852
CONNECTIONS:
o EQ2 o EQ5
[ TS31 ] Animation C1 ENERGY= 448.7 kJ/mol
Energy+ZPE= 440.5 kJ/mol ZPE= 0.0526854
CONNECTIONS:
o EQ2 o EQ9
[ TS32 ] Animation C1 ENERGY= 476.4 kJ/mol
Energy+ZPE= 470.6 kJ/mol ZPE= 0.0535974
CONNECTIONS:
o EQ2 o EQ9
[ TS33 ] Animation C1 ENERGY= 497.3 kJ/mol
Energy+ZPE= 489.1 kJ/mol ZPE= 0.0526776
CONNECTIONS:
o EQ2 o EQ10
[ TS34 ] Animation C1 ENERGY= 428.4 kJ/mol
Energy+ZPE= 410.4 kJ/mol ZPE= 0.0489726
CONNECTIONS:
o EQ2 o DDC8
[ TS35 ] Animation Cs ENERGY= 454.9 kJ/mol
Energy+ZPE= 429.4 kJ/mol ZPE= 0.0461118
CONNECTIONS:
o EQ2 o DDC9
[ TS36 ] Animation C1 ENERGY= 544.4 kJ/mol
Energy+ZPE= 524.0 kJ/mol ZPE= 0.0480530
CONNECTIONS:
o EQ2 o DDC10
[ TS37 ] Animation C1 ENERGY= 544.6 kJ/mol
Energy+ZPE= 514.3 kJ/mol ZPE= 0.0442918
CONNECTIONS:
o EQ2 o DDC11
[ TS38 ] Animation C1 ENERGY= 757.9 kJ/mol
Energy+ZPE= 734.9 kJ/mol ZPE= 0.0470761
CONNECTIONS:
o EQ2 o DDC12
[ TS39 ] Animation C1 ENERGY= 455.9 kJ/mol
Energy+ZPE= 444.9 kJ/mol ZPE= 0.0516379
CONNECTIONS:
o EQ3 o EQ7
[ TS40 ] Animation C2 ENERGY= 385.2 kJ/mol
Energy+ZPE= 376.8 kJ/mol ZPE= 0.0526316
CONNECTIONS:
o EQ3 o EQ8
[ TS41 ] Animation C1 ENERGY= 438.7 kJ/mol
Energy+ZPE= 427.8 kJ/mol ZPE= 0.0516515
CONNECTIONS:
o EQ3 o EQ9
[ TS42 ] Animation C1 ENERGY= 517.2 kJ/mol
Energy+ZPE= 494.8 kJ/mol ZPE= 0.0472843
CONNECTIONS:
o EQ3 o DDC13
[ TS43 ] Animation C1 ENERGY= 663.6 kJ/mol
Energy+ZPE= 634.1 kJ/mol ZPE= 0.0446004
CONNECTIONS:
o EQ3 o DDC14
[ TS44 ] Animation Cs ENERGY= 242.5 kJ/mol
Energy+ZPE= 239.9 kJ/mol ZPE= 0.0548326
CONNECTIONS:
o EQ4 o EQ4
[ TS45 ] Animation C1 ENERGY= 687.9 kJ/mol
Energy+ZPE= 666.5 kJ/mol ZPE= 0.0476619
CONNECTIONS:
o EQ4 o EQ4
[ TS46 ] Animation C1 ENERGY= 353.4 kJ/mol
Energy+ZPE= 341.9 kJ/mol ZPE= 0.0514350
CONNECTIONS:
o EQ4 o EQ5
[ TS47 ] Animation C1 ENERGY= 515.0 kJ/mol
Energy+ZPE= 501.7 kJ/mol ZPE= 0.0507378
CONNECTIONS:
o EQ4 o EQ5
[ TS48 ] Animation C1 ENERGY= 519.0 kJ/mol
Energy+ZPE= 490.6 kJ/mol ZPE= 0.0450035
CONNECTIONS:
o EQ4 o DDC15
[ TS49 ] Animation Cs ENERGY= 570.9 kJ/mol
Energy+ZPE= 546.5 kJ/mol ZPE= 0.0465088
CONNECTIONS:
o EQ4 o DDC16
[ TS50 ] Animation Cs ENERGY= 254.4 kJ/mol
Energy+ZPE= 249.2 kJ/mol ZPE= 0.0538287
CONNECTIONS:
o EQ5 o EQ5
[ TS51 ] Animation Cs ENERGY= 377.1 kJ/mol
Energy+ZPE= 350.7 kJ/mol ZPE= 0.0457715
CONNECTIONS:
o EQ5 o DDC17
[ TS52 ] Animation C1 ENERGY= 528.4 kJ/mol
Energy+ZPE= 497.3 kJ/mol ZPE= 0.0439762
CONNECTIONS:
o EQ5 o DDC18
[ TS53 ] Animation Cs ENERGY= 293.1 kJ/mol
Energy+ZPE= 290.5 kJ/mol ZPE= 0.0548351
CONNECTIONS:
o EQ6 o EQ6
[ TS54 ] Animation C1 ENERGY= 414.8 kJ/mol
Energy+ZPE= 405.5 kJ/mol ZPE= 0.0522873
CONNECTIONS:
o EQ6 o EQ7
[ TS55 ] Animation Cs ENERGY= 494.7 kJ/mol
Energy+ZPE= 476.5 kJ/mol ZPE= 0.0489022
CONNECTIONS:
o EQ6 o EQ8
[ TS56 ] Animation C1 ENERGY= 753.2 kJ/mol
Energy+ZPE= 729.4 kJ/mol ZPE= 0.0467439
CONNECTIONS:
o EQ6 o EQ13
[ TS57 ] Animation Cs ENERGY= 307.3 kJ/mol
Energy+ZPE= 302.8 kJ/mol ZPE= 0.0540880
CONNECTIONS:
o EQ7 o EQ7
[ TS58 ] Animation C1 ENERGY= 748.7 kJ/mol
Energy+ZPE= 725.4 kJ/mol ZPE= 0.0469448
CONNECTIONS:
o EQ7 o EQ10
[ TS59 ] Animation C1 ENERGY= 745.2 kJ/mol
Energy+ZPE= 720.4 kJ/mol ZPE= 0.0463807
CONNECTIONS:
o EQ7 o EQ11
[ TS60 ] Animation Cs ENERGY= 449.0 kJ/mol
Energy+ZPE= 433.3 kJ/mol ZPE= 0.0498324
CONNECTIONS:
o EQ7 o DDC19
[ TS61 ] Animation Cs ENERGY= 573.0 kJ/mol
Energy+ZPE= 545.2 kJ/mol ZPE= 0.0452389
CONNECTIONS:
o EQ7 o DDC20
[ TS62 ] Animation C1 ENERGY= 737.7 kJ/mol
Energy+ZPE= 702.1 kJ/mol ZPE= 0.0422748
CONNECTIONS:
o EQ7 o DDC21
[ TS63 ] Animation C1 ENERGY= 751.3 kJ/mol
Energy+ZPE= 715.8 kJ/mol ZPE= 0.0423159
CONNECTIONS:
o EQ7 o DDC22
[ TS64 ] Animation D2h ENERGY= 359.4 kJ/mol
Energy+ZPE= 351.7 kJ/mol ZPE= 0.0529052
CONNECTIONS:
o EQ8 o EQ8
[ TS65 ] Animation Cs ENERGY= 439.9 kJ/mol
Energy+ZPE= 430.0 kJ/mol ZPE= 0.0520377
CONNECTIONS:
o EQ8 o EQ8
[ TS66 ] Animation C1 ENERGY= 781.9 kJ/mol
Energy+ZPE= 759.5 kJ/mol ZPE= 0.0472916
CONNECTIONS:
o EQ8 o EQ11
[ TS67 ] Animation C1 ENERGY= 808.2 kJ/mol
Energy+ZPE= 787.2 kJ/mol ZPE= 0.0478250
CONNECTIONS:
o EQ8 o EQ13
[ TS68 ] Animation C1 ENERGY= 810.7 kJ/mol
Energy+ZPE= 789.4 kJ/mol ZPE= 0.0476983
CONNECTIONS:
o EQ8 o EQ13
[ TS69 ] Animation Cs ENERGY= 693.7 kJ/mol
Energy+ZPE= 662.2 kJ/mol ZPE= 0.0438395
CONNECTIONS:
o EQ8 o DDC23
[ TS70 ] Animation C1 ENERGY= 698.3 kJ/mol
Energy+ZPE= 666.4 kJ/mol ZPE= 0.0436565
CONNECTIONS:
o EQ8 o DDC24
[ TS71 ] Animation Cs ENERGY= 670.4 kJ/mol
Energy+ZPE= 657.4 kJ/mol ZPE= 0.0508495
CONNECTIONS:
o EQ9 o EQ9
[ TS72 ] Animation C1 ENERGY= 464.9 kJ/mol
Energy+ZPE= 456.6 kJ/mol ZPE= 0.0526504
CONNECTIONS:
o EQ9 o EQ10
[ TS73 ] Animation C1 ENERGY= 724.7 kJ/mol
Energy+ZPE= 710.6 kJ/mol ZPE= 0.0504420
CONNECTIONS:
o EQ9 o EQ10
[ TS74 ] Animation C1 ENERGY= 717.0 kJ/mol
Energy+ZPE= 703.4 kJ/mol ZPE= 0.0506311
CONNECTIONS:
o EQ9 o EQ11
[ TS75 ] Animation C1 ENERGY= 736.5 kJ/mol
Energy+ZPE= 718.7 kJ/mol ZPE= 0.0490485
CONNECTIONS:
o EQ9 o EQ12
[ TS76 ] Animation Cs ENERGY= 711.4 kJ/mol
Energy+ZPE= 695.3 kJ/mol ZPE= 0.0496889
CONNECTIONS:
o EQ10 o EQ10
[ TS77 ] Animation C1 ENERGY= 737.0 kJ/mol
Energy+ZPE= 721.3 kJ/mol ZPE= 0.0498373
CONNECTIONS:
o EQ10 o EQ13
[ TS78 ] Animation C1 ENERGY= 780.0 kJ/mol
Energy+ZPE= 764.6 kJ/mol ZPE= 0.0499680
CONNECTIONS:
o EQ10 o EQ13
[ TS79 ] Animation C1 ENERGY= 605.6 kJ/mol
Energy+ZPE= 577.9 kJ/mol ZPE= 0.0452586
CONNECTIONS:
o EQ10 o DDC25
[ TS80 ] Animation C1 ENERGY= 626.5 kJ/mol
Energy+ZPE= 603.3 kJ/mol ZPE= 0.0469906
CONNECTIONS:
o EQ10 o DDC26
[ TS81 ] Animation Cs ENERGY= 714.2 kJ/mol
Energy+ZPE= 698.2 kJ/mol ZPE= 0.0497342
CONNECTIONS:
o EQ11 o EQ11
[ TS82 ] Animation C1 ENERGY= 720.2 kJ/mol
Energy+ZPE= 705.2 kJ/mol ZPE= 0.0501251
CONNECTIONS:
o EQ11 o EQ12
[ TS83 ] Animation Cs ENERGY= 736.4 kJ/mol
Energy+ZPE= 710.3 kJ/mol ZPE= 0.0458781
CONNECTIONS:
o EQ11 o DDC27
[ TS84 ] Animation Cs ENERGY= 757.7 kJ/mol
Energy+ZPE= 729.9 kJ/mol ZPE= 0.0452249
CONNECTIONS:
o EQ12 o DDC28
[ TS85 ] Animation Cs ENERGY= 737.3 kJ/mol
Energy+ZPE= 719.2 kJ/mol ZPE= 0.0489132
CONNECTIONS:
o EQ13 o EQ13
[ TS86 ] Animation Cs ENERGY= 762.0 kJ/mol
Energy+ZPE= 742.0 kJ/mol ZPE= 0.0482062
CONNECTIONS:
o EQ13 o EQ13
[ TS87 ] Animation Cs ENERGY= 765.9 kJ/mol
Energy+ZPE= 753.6 kJ/mol ZPE= 0.0511326
CONNECTIONS:
o EQ13 o EQ13
[ TS88 ] Animation C1 ENERGY= 786.6 kJ/mol
Energy+ZPE= 752.0 kJ/mol ZPE= 0.0426590
CONNECTIONS:
o EQ14 o DDC29
[ TS89 ] Animation Cs ENERGY= 451.3 kJ/mol
Energy+ZPE= 416.7 kJ/mol ZPE= 0.0426572
CONNECTIONS:
o DDC31 o DDC30
[ TS90 ] Animation Cs ENERGY= 526.1 kJ/mol
Energy+ZPE= 501.0 kJ/mol ZPE= 0.0462531
CONNECTIONS:
o DDC33 o DDC32
[ TS91 ] Animation Cs ENERGY= 774.8 kJ/mol
Energy+ZPE= 743.1 kJ/mol ZPE= 0.0437411
CONNECTIONS:
o DDC35 o DDC34
[ TS92 ] Animation C1 ENERGY= 776.6 kJ/mol
Energy+ZPE= 742.7 kJ/mol ZPE= 0.0428965
CONNECTIONS:
o DDC37 o DDC36
[ TS93 ] Animation C1 ENERGY= 832.9 kJ/mol
Energy+ZPE= 788.1 kJ/mol ZPE= 0.0387749
CONNECTIONS:
o DDC39 o DDC38
[ TS94 ] Animation C1 ENERGY= 836.7 kJ/mol
Energy+ZPE= 789.6 kJ/mol ZPE= 0.0378841
CONNECTIONS:
o DDC41 o DDC40
[ DDC0 ]
C1 ENERGY= 153.2 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS7 o EQ0
[ DDC1 ]
C1 ENERGY= 160.8 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS8 o EQ0
[ DDC2 ]
C1 ENERGY= 31.7 kJ/mol
FRAGMENTS:
CO H4C
CONNECTIONS:
o TS9 o EQ0
[ DDC3 ]
C1 ENERGY= 387.8 kJ/mol
FRAGMENTS:
H2C2 H2O
CONNECTIONS:
o TS23 o EQ1
[ DDC4 ]
Cs ENERGY= 519.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS24 o EQ1
[ DDC5 ]
Cs ENERGY= 521.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS25 o EQ1
[ DDC6 ]
C1 ENERGY= 260.9 kJ/mol
FRAGMENTS:
H2C2 H2O
CONNECTIONS:
o TS26 o EQ1
[ DDC7 ]
Cs ENERGY= 334.6 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS27 o EQ1
[ DDC8 ]
C1 ENERGY= 260.0 kJ/mol
FRAGMENTS:
H2C2 H2O
CONNECTIONS:
o TS34 o EQ2
[ DDC9 ]
Cs ENERGY= 154.1 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS35 o EQ2
[ DDC10 ]
C1 ENERGY= 270.8 kJ/mol
FRAGMENTS:
H2C2 H2O
CONNECTIONS:
o TS36 o EQ2
[ DDC11 ]
C1 ENERGY= 535.9 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS37 o EQ2
[ DDC12 ]
C1 ENERGY= 516.0 kJ/mol
FRAGMENTS:
H2CO H2C
CONNECTIONS:
o TS38 o EQ2
[ DDC13 ]
C1 ENERGY= 407.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS42 o EQ3
[ DDC14 ]
C1 ENERGY= 477.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS43 o EQ3
[ DDC15 ]
C1 ENERGY= 334.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS48 o EQ4
[ DDC16 ]
Cs ENERGY= 358.6 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS49 o EQ4
[ DDC17 ]
Cs ENERGY= 151.2 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS51 o EQ5
[ DDC18 ]
C1 ENERGY= 334.2 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS52 o EQ5
[ DDC19 ]
Cs ENERGY= 62.3 kJ/mol
FRAGMENTS:
CO H4C
CONNECTIONS:
o TS60 o EQ7
[ DDC20 ]
Cs ENERGY= 556.8 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS61 o EQ7
[ DDC21 ]
C1 ENERGY= 687.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS62 o EQ7
[ DDC22 ]
C1 ENERGY= 592.2 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS63 o EQ7
[ DDC23 ]
Cs ENERGY= 588.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS69 o EQ8
[ DDC24 ]
C1 ENERGY= 684.2 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS70 o EQ8
[ DDC25 ]
C1 ENERGY= 477.8 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS79 o EQ10
[ DDC26 ]
C1 ENERGY= 415.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS80 o EQ10
[ DDC27 ]
C1 ENERGY= 533.5 kJ/mol
FRAGMENTS:
H2CO H2C
CONNECTIONS:
o TS83 o EQ11
[ DDC28 ]
Cs ENERGY= 555.9 kJ/mol
FRAGMENTS:
H2CO H2C
CONNECTIONS:
o TS84 o EQ12
[ DDC29 ]
C1 ENERGY= 427.0 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS88 o EQ14
[ DDC30 ]
Cs ENERGY= 321.8 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS89 o DDC31
[ DDC31 ]
Cs ENERGY= 165.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS89 o DDC30
[ DDC32 ]
C1 ENERGY= 493.9 kJ/mol
FRAGMENTS:
HCO H3C
CONNECTIONS:
o TS90 o DDC33
[ DDC33 ]
Cs ENERGY= 487.0 kJ/mol
FRAGMENTS:
HCO H3C
CONNECTIONS:
o TS90 o DDC32
[ DDC34 ]
C1 ENERGY= 766.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS91 o DDC35
[ DDC35 ]
C1 ENERGY= 766.7 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS91 o DDC34
[ DDC36 ]
C1 ENERGY= 770.7 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS92 o DDC37
[ DDC37 ]
C1 ENERGY= 769.8 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS92 o DDC36
[ DDC38 ]
C1 ENERGY= 463.3 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS93 o DDC39
[ DDC39 ]
C1 ENERGY= 767.0 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS93 o DDC38
[ DDC40 ]
C1 ENERGY= 766.5 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS94 o DDC41
[ DDC41 ]
C1 ENERGY= 461.6 kJ/mol
FRAGMENTS:
H2C2O H H
CONNECTIONS:
o TS94 o DDC40
[ UDC0 ]
Cs ENERGY= 413.8 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
C1 ENERGY= 492.9 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 595.3 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
Cs ENERGY= 613.5 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ1 o
[ UDC4 ]
C1 ENERGY= 557.2 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ2 o
[ UDC5 ]
Cs ENERGY= 628.7 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ2 o
[ UDC6 ]
Cs ENERGY= 629.2 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ2 o
[ UDC7 ]
C1 ENERGY= 592.0 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ3 o
[ UDC8 ]
Cs ENERGY= 527.7 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ4 o
[ UDC9 ]
Cs ENERGY= 670.3 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ6 o
[ UDC10 ]
C1 ENERGY= 772.1 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ6 o
[ UDC11 ]
C1 ENERGY= 788.9 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ7 o
[ UDC12 ]
C1 ENERGY= 900.2 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ8 o
[ UDC13 ]
C1 ENERGY= 862.5 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ9 o
[ UDC14 ]
C1 ENERGY= 864.3 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ10 o
[ UDC15 ]
C1 ENERGY= 1143.7 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ11 o
[ UDC16 ]
C1 ENERGY= 1143.4 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ12 o
[ UDC17 ]
C1 ENERGY= 1168.9 kJ/mol
FRAGMENTS:
H3C2O H
CONNECTIONS:
o EQ13 o
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