Reaction Routes of
H2CO3
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ30 TS155
C2v ENERGY= 0.0 kJ/mol ( -264.9938934 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0396808
CONNECTIONS:
o TS0 ( 46.5) o EQ1
o TS1 (159.6) o EQ1
o TS2 (684.5) o EQ4
o TS3 (591.8) o EQ6
o UDC0 o
Cs ENERGY= 8.1 kJ/mol ( -264.9908074 Hartree)
Energy+ZPE= 7.0 kJ/mol ZPE= 0.0392696
CONNECTIONS:
o TS0 ( 46.5) o EQ0
o TS1 (159.6) o EQ0
o TS4 ( 59.2) o EQ2
o TS5 (604.3) o EQ7
o TS6 (561.8) o EQ8
o TS7 (598.2) o EQ11
o TS8 (759.9) o EQ11
o TS9 (754.0) o EQ12
o TS10 (185.0) o DDC0
o UDC1 o
o UDC2 o
C1 ENERGY= 51.0 kJ/mol ( -264.9744749 Hartree)
Energy+ZPE= 46.9 kJ/mol ZPE= 0.0381284
CONNECTIONS:
o TS4 ( 59.2) o EQ1
o TS11 ( 51.7) o EQ2
o TS12 (744.9) o EQ8
o TS13 (583.6) o EQ15
o UDC3 o
o UDC4 o
Cs ENERGY= 299.9 kJ/mol ( -264.8796641 Hartree)
Energy+ZPE= 293.6 kJ/mol ZPE= 0.0372730
CONNECTIONS:
o TS14 (367.2) o EQ4
o TS15 (566.0) o EQ4
o TS16 (516.4) o EQ5
o TS17 (527.4) o EQ6
o TS18 (636.4) o EQ9
o TS19 (602.7) o EQ10
o TS20 (523.7) o EQ13
o TS21 (599.3) o EQ18
o TS22 (605.3) o EQ18
o TS23 (841.6) o EQ23
o TS24 (976.5) o EQ25
o TS25 (574.7) o DDC1
o TS26 (607.3) o DDC2
o TS27 (610.7) o DDC3
o TS28 (966.9) o DDC4
C1 ENERGY= 314.5 kJ/mol ( -264.8740938 Hartree)
Energy+ZPE= 306.1 kJ/mol ZPE= 0.0364967
CONNECTIONS:
o TS2 (684.5) o EQ0
o TS14 (367.2) o EQ3
o TS15 (566.0) o EQ3
o TS29 (316.4) o EQ4
o TS30 (345.9) o EQ4
o TS31 (555.4) o EQ4
o TS32 (588.0) o EQ4
o TS33 (375.1) o EQ5
o TS34 (593.3) o EQ6
o TS35 (615.3) o EQ7
o TS36 (677.6) o EQ10
o TS37 (669.1) o EQ12
o TS38 (556.8) o EQ16
o TS39 (586.7) o EQ18
o TS40 (579.4) o DDC5
o TS41 (606.5) o DDC6
o TS42 (632.3) o DDC7
o UDC5 o
Cs ENERGY= 315.0 kJ/mol ( -264.8739063 Hartree)
Energy+ZPE= 306.7 kJ/mol ZPE= 0.0365259
CONNECTIONS:
o TS16 (516.4) o EQ3
o TS33 (375.1) o EQ4
o TS43 (315.2) o EQ5
o TS44 (639.2) o EQ8
o TS45 (956.3) o EQ24
o UDC6 o
o UDC7 o
Cs ENERGY= 373.1 kJ/mol ( -264.8517879 Hartree)
Energy+ZPE= 367.7 kJ/mol ZPE= 0.0376129
CONNECTIONS:
o TS3 (591.8) o EQ0
o TS17 (527.4) o EQ3
o TS34 (593.3) o EQ4
o TS46 (403.4) o EQ7
o TS47 (522.3) o EQ10
o TS48 (1049.6) o EQ25
o TS49 (1116.2) o EQ28
o TS50 (725.1) o DDC8
o UDC8 o
C1 ENERGY= 394.4 kJ/mol ( -264.8436671 Hartree)
Energy+ZPE= 387.2 kJ/mol ZPE= 0.0369372
CONNECTIONS:
o TS5 (604.3) o EQ1
o TS35 (615.3) o EQ4
o TS46 (403.4) o EQ6
o TS51 (583.4) o EQ13
o TS52 (537.3) o EQ14
o TS53 (1044.7) o EQ24
o TS54 (759.1) o DDC9
o UDC9 o
Cs ENERGY= 465.4 kJ/mol ( -264.8166209 Hartree)
Energy+ZPE= 453.6 kJ/mol ZPE= 0.0351677
CONNECTIONS:
o TS6 (561.8) o EQ1
o TS12 (744.9) o EQ2
o TS44 (639.2) o EQ5
o TS55 (474.3) o EQ9
o TS56 (792.8) o EQ9
o TS57 (592.7) o EQ12
o TS58 (791.8) o EQ12
o TS59 (597.3) o EQ15
o TS60 (764.4) o EQ20
o TS61 (784.9) o EQ20
o TS62 (805.3) o EQ20
o TS63 (767.9) o EQ21
o TS64 (800.6) o EQ21
o TS65 (522.9) o DDC10
o TS66 (568.1) o DDC11
o TS67 (734.2) o DDC12
o UDC10 o
Cs ENERGY= 473.3 kJ/mol ( -264.8136330 Hartree)
Energy+ZPE= 460.9 kJ/mol ZPE= 0.0349529
CONNECTIONS:
o TS18 (636.4) o EQ3
o TS55 (474.3) o EQ8
o TS56 (792.8) o EQ8
o TS68 (570.5) o DDC13
o TS69 (680.3) o DDC14
o TS70 (715.7) o DDC15
Cs ENERGY= 487.4 kJ/mol ( -264.8082633 Hartree)
Energy+ZPE= 478.9 kJ/mol ZPE= 0.0364379
CONNECTIONS:
o TS19 (602.7) o EQ3
o TS36 (677.6) o EQ4
o TS47 (522.3) o EQ6
o TS71 (596.9) o EQ11
o TS72 (524.8) o EQ14
o TS73 (1112.8) o EQ24
o TS74 (882.9) o DDC16
o UDC11 o
o UDC12 o
[ EQ11 ] Cs ENERGY= 496.6 kJ/mol ( -264.8047470 Hartree)
Energy+ZPE= 485.8 kJ/mol ZPE= 0.0355550
CONNECTIONS:
o TS7 (598.2) o EQ1
o TS8 (759.9) o EQ1
o TS71 (596.9) o EQ10
o TS75 (788.7) o EQ11
o TS76 (800.3) o EQ11
o TS77 (812.4) o EQ11
o TS78 (562.3) o EQ12
o TS79 (575.9) o EQ15
o TS80 (803.2) o EQ22
o TS81 (811.2) o EQ22
o TS82 (583.2) o DDC17
o TS83 (645.8) o DDC18
o TS84 (746.1) o DDC19
[ EQ12 ] Cs ENERGY= 497.3 kJ/mol ( -264.8044982 Hartree)
Energy+ZPE= 488.0 kJ/mol ZPE= 0.0361493
CONNECTIONS:
o TS9 (754.0) o EQ1
o TS37 (669.1) o EQ4
o TS57 (592.7) o EQ8
o TS58 (791.8) o EQ8
o TS78 (562.3) o EQ11
o TS85 (597.4) o EQ14
o TS86 (508.9) o EQ15
o TS87 (945.9) o DDC20
o UDC13 o
[ EQ13 ] Cs ENERGY= 501.7 kJ/mol ( -264.8028002 Hartree)
Energy+ZPE= 493.8 kJ/mol ZPE= 0.0366729
CONNECTIONS:
o TS20 (523.7) o EQ3
o TS51 (583.4) o EQ7
o TS88 (620.6) o EQ14
o TS89 (711.8) o EQ18
o TS90 (1000.9) o EQ19
o TS91 (833.2) o EQ20
o TS92 (1107.8) o EQ28
o TS93 (980.9) o DDC21
o UDC14 o
o UDC15 o
o UDC16 o
[ EQ14 ] Cs ENERGY= 503.0 kJ/mol ( -264.8023226 Hartree)
Energy+ZPE= 493.7 kJ/mol ZPE= 0.0361314
CONNECTIONS:
o TS52 (537.3) o EQ7
o TS72 (524.8) o EQ10
o TS85 (597.4) o EQ12
o TS88 (620.6) o EQ13
o TS94 (891.8) o EQ21
o TS95 (1124.7) o EQ25
o TS96 (1112.3) o EQ29
o UDC17 o
o UDC18 o
[ EQ15 ] Cs ENERGY= 507.4 kJ/mol ( -264.8006364 Hartree)
Energy+ZPE= 496.8 kJ/mol ZPE= 0.0356597
CONNECTIONS:
o TS13 (583.6) o EQ2
o TS59 (597.3) o EQ8
o TS79 (575.9) o EQ11
o TS86 (508.9) o EQ12
o TS97 (802.8) o EQ15
o UDC19 o
o UDC20 o
[ EQ16 ] C1 ENERGY= 555.1 kJ/mol ( -264.7824711 Hartree)
Energy+ZPE= 539.4 kJ/mol ZPE= 0.0336907
CONNECTIONS:
o TS38 (556.8) o EQ4
o TS98 (575.4) o EQ16
o TS99 (607.6) o EQ16
o TS100 (591.3) o DDC22
o TS101 (595.7) o DDC23
o TS102 (607.1) o DDC24
o UDC21 o
[ EQ17 ] C1 ENERGY= 570.3 kJ/mol ( -264.7766785 Hartree)
Energy+ZPE= 555.3 kJ/mol ZPE= 0.0339769
CONNECTIONS:
o TS103 (581.5) o EQ17
o TS104 (576.9) o DDC25
o TS105 (607.8) o DDC26
[ EQ18 ] C1 ENERGY= 581.6 kJ/mol ( -264.7723698 Hartree)
Energy+ZPE= 569.5 kJ/mol ZPE= 0.0350850
CONNECTIONS:
o TS21 (599.3) o EQ3
o TS22 (605.3) o EQ3
o TS39 (586.7) o EQ4
o TS89 (711.8) o EQ13
o TS106 (585.4) o EQ18
o TS107 (716.8) o EQ19
o TS108 (907.2) o EQ20
o TS109 (711.1) o DDC27
o TS110 (734.5) o DDC28
o UDC22 o
[ EQ19 ] C1 ENERGY= 653.6 kJ/mol ( -264.7449522 Hartree)
Energy+ZPE= 633.1 kJ/mol ZPE= 0.0318814
CONNECTIONS:
o TS90 (1000.9) o EQ13
o TS107 (716.8) o EQ18
o TS111 (712.9) o EQ19
o TS112 (653.7) o DDC29
o TS113 (777.5) o DDC30
[ EQ20 ] Cs ENERGY= 737.9 kJ/mol ( -264.7128390 Hartree)
Energy+ZPE= 726.4 kJ/mol ZPE= 0.0352914
CONNECTIONS:
o TS60 (764.4) o EQ8
o TS61 (784.9) o EQ8
o TS62 (805.3) o EQ8
o TS91 (833.2) o EQ13
o TS108 (907.2) o EQ18
o TS114 (874.4) o EQ20
o TS115 (884.8) o EQ23
o TS116 (800.0) o DDC31
o UDC23 o
[ EQ21 ] Cs ENERGY= 760.0 kJ/mol ( -264.7044208 Hartree)
Energy+ZPE= 746.0 kJ/mol ZPE= 0.0343353
CONNECTIONS:
o TS63 (767.9) o EQ8
o TS64 (800.6) o EQ8
o TS94 (891.8) o EQ14
o TS117 (829.9) o EQ22
o TS118 (883.5) o DDC32
o UDC24 o
[ EQ22 ] Cs ENERGY= 794.3 kJ/mol ( -264.6913480 Hartree)
Energy+ZPE= 776.0 kJ/mol ZPE= 0.0326928
CONNECTIONS:
o TS80 (803.2) o EQ11
o TS81 (811.2) o EQ11
o TS117 (829.9) o EQ21
o TS119 (888.1) o DDC33
o UDC25 o
[ EQ23 ] Cs ENERGY= 829.7 kJ/mol ( -264.6778933 Hartree)
Energy+ZPE= 810.1 kJ/mol ZPE= 0.0322094
CONNECTIONS:
o TS23 (841.6) o EQ3
o TS115 (884.8) o EQ20
o TS120 (846.2) o DDC34
o TS121 (945.2) o DDC35
[ EQ24 ] C1 ENERGY= 950.8 kJ/mol ( -264.6317494 Hartree)
Energy+ZPE= 933.9 kJ/mol ZPE= 0.0332483
CONNECTIONS:
o TS45 (956.3) o EQ5
o TS53 (1044.7) o EQ7
o TS73 (1112.8) o EQ10
o TS122 (980.7) o EQ25
o TS123 (991.5) o EQ25
o TS124 (1105.7) o EQ28
o TS125 (963.2) o DDC36
o TS126 (978.5) o DDC37
[ EQ25 ] C1 ENERGY= 973.5 kJ/mol ( -264.6231063 Hartree)
Energy+ZPE= 954.2 kJ/mol ZPE= 0.0323302
CONNECTIONS:
o TS24 (976.5) o EQ3
o TS48 (1049.6) o EQ6
o TS95 (1124.7) o EQ14
o TS122 (980.7) o EQ24
o TS123 (991.5) o EQ24
o TS127 (975.7) o DDC38
o TS128 (981.8) o DDC39
[ EQ26 ] C2v ENERGY= 984.4 kJ/mol ( -264.6189659 Hartree)
Energy+ZPE= 970.5 kJ/mol ZPE= 0.0343842
CONNECTIONS:
o TS129 (1146.4) o EQ29
o TS130 (1072.3) o DDC40
o TS131 (1095.1) o DDC41
o TS132 (1166.2) o DDC42
o UDC26 o
[ EQ27 ] Cs ENERGY= 1016.9 kJ/mol ( -264.6065736 Hartree)
Energy+ZPE= 996.5 kJ/mol ZPE= 0.0319079
CONNECTIONS:
o TS133 (1050.4) o EQ27
o TS134 (1102.4) o EQ28
o TS135 (1127.9) o EQ28
o TS136 (1047.9) o DDC43
o TS137 (1093.2) o DDC44
o TS138 (1123.0) o DDC45
[ EQ28 ] Cs ENERGY= 1046.4 kJ/mol ( -264.5953474 Hartree)
Energy+ZPE= 1026.3 kJ/mol ZPE= 0.0320372
CONNECTIONS:
o TS49 (1116.2) o EQ6
o TS92 (1107.8) o EQ13
o TS124 (1105.7) o EQ24
o TS134 (1102.4) o EQ27
o TS135 (1127.9) o EQ27
o TS139 (1064.5) o EQ29
o TS140 (1142.9) o DDC46
o TS141 (1216.3) o DDC47
[ EQ29 ] Cs ENERGY= 1056.1 kJ/mol ( -264.5916580 Hartree)
Energy+ZPE= 1036.4 kJ/mol ZPE= 0.0321886
CONNECTIONS:
o TS96 (1112.3) o EQ14
o TS129 (1146.4) o EQ26
o TS139 (1064.5) o EQ28
o TS142 (1219.8) o DDC48
o UDC27 o
[ TS0 ] Animation C1 ENERGY= 46.5 kJ/mol
Energy+ZPE= 41.9 kJ/mol ZPE= 0.0379183
CONNECTIONS:
o EQ0 o EQ1
[ TS1 ] Animation Cs ENERGY= 159.6 kJ/mol
Energy+ZPE= 146.6 kJ/mol ZPE= 0.0347107
CONNECTIONS:
o EQ0 o EQ1
[ TS2 ] Animation C1 ENERGY= 684.5 kJ/mol
Energy+ZPE= 667.5 kJ/mol ZPE= 0.0332006
CONNECTIONS:
o EQ0 o EQ4
[ TS3 ] Animation C1 ENERGY= 591.8 kJ/mol
Energy+ZPE= 571.2 kJ/mol ZPE= 0.0318268
CONNECTIONS:
o EQ0 o EQ6
[ TS4 ] Animation C1 ENERGY= 59.2 kJ/mol
Energy+ZPE= 53.5 kJ/mol ZPE= 0.0375125
CONNECTIONS:
o EQ1 o EQ2
[ TS5 ] Animation C1 ENERGY= 604.3 kJ/mol
Energy+ZPE= 583.5 kJ/mol ZPE= 0.0317636
CONNECTIONS:
o EQ1 o EQ7
[ TS6 ] Animation C1 ENERGY= 561.8 kJ/mol
Energy+ZPE= 542.0 kJ/mol ZPE= 0.0321516
CONNECTIONS:
o EQ1 o EQ8
[ TS7 ] Animation Cs ENERGY= 598.2 kJ/mol
Energy+ZPE= 578.5 kJ/mol ZPE= 0.0321629
CONNECTIONS:
o EQ1 o EQ11
[ TS8 ] Animation C1 ENERGY= 759.9 kJ/mol
Energy+ZPE= 739.6 kJ/mol ZPE= 0.0319643
CONNECTIONS:
o EQ1 o EQ11
[ TS9 ] Animation C1 ENERGY= 754.0 kJ/mol
Energy+ZPE= 737.0 kJ/mol ZPE= 0.0331882
CONNECTIONS:
o EQ1 o EQ12
[ TS10 ] Animation C1 ENERGY= 185.0 kJ/mol
Energy+ZPE= 167.7 kJ/mol ZPE= 0.0330843
CONNECTIONS:
o EQ1 o DDC0
[ TS11 ] Animation Cs ENERGY= 51.7 kJ/mol
Energy+ZPE= 46.2 kJ/mol ZPE= 0.0375760
CONNECTIONS:
o EQ2 o EQ2
[ TS12 ] Animation C1 ENERGY= 744.9 kJ/mol
Energy+ZPE= 726.7 kJ/mol ZPE= 0.0327433
CONNECTIONS:
o EQ2 o EQ8
[ TS13 ] Animation Cs ENERGY= 583.6 kJ/mol
Energy+ZPE= 565.9 kJ/mol ZPE= 0.0329290
CONNECTIONS:
o EQ2 o EQ15
[ TS14 ] Animation C1 ENERGY= 367.2 kJ/mol
Energy+ZPE= 356.7 kJ/mol ZPE= 0.0356855
CONNECTIONS:
o EQ3 o EQ4
[ TS15 ] Animation C1 ENERGY= 566.0 kJ/mol
Energy+ZPE= 552.4 kJ/mol ZPE= 0.0345004
CONNECTIONS:
o EQ3 o EQ4
[ TS16 ] Animation Cs ENERGY= 516.4 kJ/mol
Energy+ZPE= 499.7 kJ/mol ZPE= 0.0333086
CONNECTIONS:
o EQ3 o EQ5
[ TS17 ] Animation C1 ENERGY= 527.4 kJ/mol
Energy+ZPE= 517.4 kJ/mol ZPE= 0.0358814
CONNECTIONS:
o EQ3 o EQ6
[ TS18 ] Animation Cs ENERGY= 636.4 kJ/mol
Energy+ZPE= 610.1 kJ/mol ZPE= 0.0296684
CONNECTIONS:
o EQ3 o EQ9
[ TS19 ] Animation Cs ENERGY= 602.7 kJ/mol
Energy+ZPE= 589.2 kJ/mol ZPE= 0.0345287
CONNECTIONS:
o EQ3 o EQ10
[ TS20 ] Animation C1 ENERGY= 523.7 kJ/mol
Energy+ZPE= 511.7 kJ/mol ZPE= 0.0351190
CONNECTIONS:
o EQ3 o EQ13
[ TS21 ] Animation C1 ENERGY= 599.3 kJ/mol
Energy+ZPE= 585.3 kJ/mol ZPE= 0.0343298
CONNECTIONS:
o EQ3 o EQ18
[ TS22 ] Animation C1 ENERGY= 605.3 kJ/mol
Energy+ZPE= 585.2 kJ/mol ZPE= 0.0320440
CONNECTIONS:
o EQ3 o EQ18
[ TS23 ] Animation C1 ENERGY= 841.6 kJ/mol
Energy+ZPE= 820.0 kJ/mol ZPE= 0.0314434
CONNECTIONS:
o EQ3 o EQ23
[ TS24 ] Animation C1 ENERGY= 976.5 kJ/mol
Energy+ZPE= 954.1 kJ/mol ZPE= 0.0311650
CONNECTIONS:
o EQ3 o EQ25
[ TS25 ] Animation C1 ENERGY= 574.7 kJ/mol
Energy+ZPE= 555.8 kJ/mol ZPE= 0.0324923
CONNECTIONS:
o EQ3 o DDC1
[ TS26 ] Animation C1 ENERGY= 607.3 kJ/mol
Energy+ZPE= 578.8 kJ/mol ZPE= 0.0288214
CONNECTIONS:
o EQ3 o DDC2
[ TS27 ] Animation C1 ENERGY= 610.7 kJ/mol
Energy+ZPE= 579.5 kJ/mol ZPE= 0.0277809
CONNECTIONS:
o EQ3 o DDC3
[ TS28 ] Animation Cs ENERGY= 966.9 kJ/mol
Energy+ZPE= 945.4 kJ/mol ZPE= 0.0314972
CONNECTIONS:
o EQ3 o DDC4
[ TS29 ] Animation Cs ENERGY= 316.4 kJ/mol
Energy+ZPE= 306.9 kJ/mol ZPE= 0.0360580
CONNECTIONS:
o EQ4 o EQ4
[ TS30 ] Animation Cs ENERGY= 345.9 kJ/mol
Energy+ZPE= 335.3 kJ/mol ZPE= 0.0356579
CONNECTIONS:
o EQ4 o EQ4
[ TS31 ] Animation Cs ENERGY= 555.4 kJ/mol
Energy+ZPE= 542.1 kJ/mol ZPE= 0.0346199
CONNECTIONS:
o EQ4 o EQ4
[ TS32 ] Animation C1 ENERGY= 588.0 kJ/mol
Energy+ZPE= 567.9 kJ/mol ZPE= 0.0320299
CONNECTIONS:
o EQ4 o EQ4
[ TS33 ] Animation C1 ENERGY= 375.1 kJ/mol
Energy+ZPE= 364.0 kJ/mol ZPE= 0.0354360
CONNECTIONS:
o EQ4 o EQ5
[ TS34 ] Animation C1 ENERGY= 593.3 kJ/mol
Energy+ZPE= 578.8 kJ/mol ZPE= 0.0341690
CONNECTIONS:
o EQ4 o EQ6
[ TS35 ] Animation C1 ENERGY= 615.3 kJ/mol
Energy+ZPE= 599.5 kJ/mol ZPE= 0.0336558
CONNECTIONS:
o EQ4 o EQ7
[ TS36 ] Animation Cs ENERGY= 677.6 kJ/mol
Energy+ZPE= 653.7 kJ/mol ZPE= 0.0305761
CONNECTIONS:
o EQ4 o EQ10
[ TS37 ] Animation Cs ENERGY= 669.1 kJ/mol
Energy+ZPE= 643.3 kJ/mol ZPE= 0.0298450
CONNECTIONS:
o EQ4 o EQ12
[ TS38 ] Animation C1 ENERGY= 556.8 kJ/mol
Energy+ZPE= 536.0 kJ/mol ZPE= 0.0317436
CONNECTIONS:
o EQ4 o EQ16
[ TS39 ] Animation C1 ENERGY= 586.7 kJ/mol
Energy+ZPE= 574.8 kJ/mol ZPE= 0.0351485
CONNECTIONS:
o EQ4 o EQ18
[ TS40 ] Animation Cs ENERGY= 579.4 kJ/mol
Energy+ZPE= 553.7 kJ/mol ZPE= 0.0298766
CONNECTIONS:
o EQ4 o DDC5
[ TS41 ] Animation C1 ENERGY= 606.5 kJ/mol
Energy+ZPE= 578.6 kJ/mol ZPE= 0.0290533
CONNECTIONS:
o EQ4 o DDC6
[ TS42 ] Animation Cs ENERGY= 632.3 kJ/mol
Energy+ZPE= 599.5 kJ/mol ZPE= 0.0271724
CONNECTIONS:
o EQ4 o DDC7
[ TS43 ] Animation C1 ENERGY= 315.2 kJ/mol
Energy+ZPE= 306.3 kJ/mol ZPE= 0.0362887
CONNECTIONS:
o EQ5 o EQ5
[ TS44 ] Animation Cs ENERGY= 639.2 kJ/mol
Energy+ZPE= 611.3 kJ/mol ZPE= 0.0290713
CONNECTIONS:
o EQ5 o EQ8
[ TS45 ] Animation C1 ENERGY= 956.3 kJ/mol
Energy+ZPE= 936.4 kJ/mol ZPE= 0.0321068
CONNECTIONS:
o EQ5 o EQ24
[ TS46 ] Animation C1 ENERGY= 403.4 kJ/mol
Energy+ZPE= 394.8 kJ/mol ZPE= 0.0364191
CONNECTIONS:
o EQ6 o EQ7
[ TS47 ] Animation C1 ENERGY= 522.3 kJ/mol
Energy+ZPE= 512.5 kJ/mol ZPE= 0.0359302
CONNECTIONS:
o EQ6 o EQ10
[ TS48 ] Animation C1 ENERGY= 1049.6 kJ/mol
Energy+ZPE= 1024.9 kJ/mol ZPE= 0.0302636
CONNECTIONS:
o EQ6 o EQ25
[ TS49 ] Animation C1 ENERGY= 1116.2 kJ/mol
Energy+ZPE= 1090.2 kJ/mol ZPE= 0.0297735
CONNECTIONS:
o EQ6 o EQ28
[ TS50 ] Animation C1 ENERGY= 725.1 kJ/mol
Energy+ZPE= 698.1 kJ/mol ZPE= 0.0294120
CONNECTIONS:
o EQ6 o DDC8
[ TS51 ] Animation C1 ENERGY= 583.4 kJ/mol
Energy+ZPE= 571.8 kJ/mol ZPE= 0.0352459
CONNECTIONS:
o EQ7 o EQ13
[ TS52 ] Animation C1 ENERGY= 537.3 kJ/mol
Energy+ZPE= 527.0 kJ/mol ZPE= 0.0357471
CONNECTIONS:
o EQ7 o EQ14
[ TS53 ] Animation C1 ENERGY= 1044.7 kJ/mol
Energy+ZPE= 1019.8 kJ/mol ZPE= 0.0302092
CONNECTIONS:
o EQ7 o EQ24
[ TS54 ] Animation Cs ENERGY= 759.1 kJ/mol
Energy+ZPE= 726.1 kJ/mol ZPE= 0.0271125
CONNECTIONS:
o EQ7 o DDC9
[ TS55 ] Animation C1 ENERGY= 474.3 kJ/mol
Energy+ZPE= 461.0 kJ/mol ZPE= 0.0346110
CONNECTIONS:
o EQ8 o EQ9
[ TS56 ] Animation C1 ENERGY= 792.8 kJ/mol
Energy+ZPE= 767.3 kJ/mol ZPE= 0.0299519
CONNECTIONS:
o EQ8 o EQ9
[ TS57 ] Animation C1 ENERGY= 592.7 kJ/mol
Energy+ZPE= 579.6 kJ/mol ZPE= 0.0346879
CONNECTIONS:
o EQ8 o EQ12
[ TS58 ] Animation C1 ENERGY= 791.8 kJ/mol
Energy+ZPE= 767.8 kJ/mol ZPE= 0.0305493
CONNECTIONS:
o EQ8 o EQ12
[ TS59 ] Animation C1 ENERGY= 597.3 kJ/mol
Energy+ZPE= 584.3 kJ/mol ZPE= 0.0347255
CONNECTIONS:
o EQ8 o EQ15
[ TS60 ] Animation C1 ENERGY= 764.4 kJ/mol
Energy+ZPE= 752.3 kJ/mol ZPE= 0.0350812
CONNECTIONS:
o EQ8 o EQ20
[ TS61 ] Animation C1 ENERGY= 784.9 kJ/mol
Energy+ZPE= 763.6 kJ/mol ZPE= 0.0315528
CONNECTIONS:
o EQ8 o EQ20
[ TS62 ] Animation C1 ENERGY= 805.3 kJ/mol
Energy+ZPE= 789.1 kJ/mol ZPE= 0.0335232
CONNECTIONS:
o EQ8 o EQ20
[ TS63 ] Animation C1 ENERGY= 767.9 kJ/mol
Energy+ZPE= 754.2 kJ/mol ZPE= 0.0344583
CONNECTIONS:
o EQ8 o EQ21
[ TS64 ] Animation C1 ENERGY= 800.6 kJ/mol
Energy+ZPE= 784.8 kJ/mol ZPE= 0.0336678
CONNECTIONS:
o EQ8 o EQ21
[ TS65 ] Animation C1 ENERGY= 522.9 kJ/mol
Energy+ZPE= 504.6 kJ/mol ZPE= 0.0327093
CONNECTIONS:
o EQ8 o DDC10
[ TS66 ] Animation C1 ENERGY= 568.1 kJ/mol
Energy+ZPE= 546.8 kJ/mol ZPE= 0.0315768
CONNECTIONS:
o EQ8 o DDC11
[ TS67 ] Animation C1 ENERGY= 734.2 kJ/mol
Energy+ZPE= 708.9 kJ/mol ZPE= 0.0300460
CONNECTIONS:
o EQ8 o DDC12
[ TS68 ] Animation C1 ENERGY= 570.5 kJ/mol
Energy+ZPE= 549.7 kJ/mol ZPE= 0.0317472
CONNECTIONS:
o EQ9 o DDC13
[ TS69 ] Animation C1 ENERGY= 680.3 kJ/mol
Energy+ZPE= 659.6 kJ/mol ZPE= 0.0317811
CONNECTIONS:
o EQ9 o DDC14
[ TS70 ] Animation C1 ENERGY= 715.7 kJ/mol
Energy+ZPE= 693.0 kJ/mol ZPE= 0.0310301
CONNECTIONS:
o EQ9 o DDC15
[ TS71 ] Animation Cs ENERGY= 596.9 kJ/mol
Energy+ZPE= 575.7 kJ/mol ZPE= 0.0315888
CONNECTIONS:
o EQ10 o EQ11
[ TS72 ] Animation C1 ENERGY= 524.8 kJ/mol
Energy+ZPE= 511.9 kJ/mol ZPE= 0.0347620
CONNECTIONS:
o EQ10 o EQ14
[ TS73 ] Animation C1 ENERGY= 1112.8 kJ/mol
Energy+ZPE= 1087.9 kJ/mol ZPE= 0.0301812
CONNECTIONS:
o EQ10 o EQ24
[ TS74 ] Animation C1 ENERGY= 882.9 kJ/mol
Energy+ZPE= 851.6 kJ/mol ZPE= 0.0277424
CONNECTIONS:
o EQ10 o DDC16
[ TS75 ] Animation C1 ENERGY= 788.7 kJ/mol
Energy+ZPE= 762.2 kJ/mol ZPE= 0.0295801
CONNECTIONS:
o EQ11 o EQ11
[ TS76 ] Animation C2 ENERGY= 800.3 kJ/mol
Energy+ZPE= 775.3 kJ/mol ZPE= 0.0301403
CONNECTIONS:
o EQ11 o EQ11
[ TS77 ] Animation C1 ENERGY= 812.4 kJ/mol
Energy+ZPE= 782.5 kJ/mol ZPE= 0.0282737
CONNECTIONS:
o EQ11 o EQ11
[ TS78 ] Animation C1 ENERGY= 562.3 kJ/mol
Energy+ZPE= 546.7 kJ/mol ZPE= 0.0337201
CONNECTIONS:
o EQ11 o EQ12
[ TS79 ] Animation C1 ENERGY= 575.9 kJ/mol
Energy+ZPE= 558.6 kJ/mol ZPE= 0.0331014
CONNECTIONS:
o EQ11 o EQ15
[ TS80 ] Animation C1 ENERGY= 803.2 kJ/mol
Energy+ZPE= 785.3 kJ/mol ZPE= 0.0328649
CONNECTIONS:
o EQ11 o EQ22
[ TS81 ] Animation C1 ENERGY= 811.2 kJ/mol
Energy+ZPE= 792.0 kJ/mol ZPE= 0.0323693
CONNECTIONS:
o EQ11 o EQ22
[ TS82 ] Animation C1 ENERGY= 583.2 kJ/mol
Energy+ZPE= 568.4 kJ/mol ZPE= 0.0340490
CONNECTIONS:
o EQ11 o DDC17
[ TS83 ] Animation C1 ENERGY= 645.8 kJ/mol
Energy+ZPE= 618.7 kJ/mol ZPE= 0.0293527
CONNECTIONS:
o EQ11 o DDC18
[ TS84 ] Animation C1 ENERGY= 746.1 kJ/mol
Energy+ZPE= 720.1 kJ/mol ZPE= 0.0297799
CONNECTIONS:
o EQ11 o DDC19
[ TS85 ] Animation Cs ENERGY= 597.4 kJ/mol
Energy+ZPE= 577.0 kJ/mol ZPE= 0.0319255
CONNECTIONS:
o EQ12 o EQ14
[ TS86 ] Animation C1 ENERGY= 508.9 kJ/mol
Energy+ZPE= 497.5 kJ/mol ZPE= 0.0353296
CONNECTIONS:
o EQ12 o EQ15
[ TS87 ] Animation C1 ENERGY= 945.9 kJ/mol
Energy+ZPE= 918.6 kJ/mol ZPE= 0.0292795
CONNECTIONS:
o EQ12 o DDC20
[ TS88 ] Animation Cs ENERGY= 620.6 kJ/mol
Energy+ZPE= 606.5 kJ/mol ZPE= 0.0343215
CONNECTIONS:
o EQ13 o EQ14
[ TS89 ] Animation Cs ENERGY= 711.8 kJ/mol
Energy+ZPE= 695.9 kJ/mol ZPE= 0.0336432
CONNECTIONS:
o EQ13 o EQ18
[ TS90 ] Animation C1 ENERGY= 1000.9 kJ/mol
Energy+ZPE= 978.9 kJ/mol ZPE= 0.0313116
CONNECTIONS:
o EQ13 o EQ19
[ TS91 ] Animation C1 ENERGY= 833.2 kJ/mol
Energy+ZPE= 807.7 kJ/mol ZPE= 0.0299840
CONNECTIONS:
o EQ13 o EQ20
[ TS92 ] Animation Cs ENERGY= 1107.8 kJ/mol
Energy+ZPE= 1080.8 kJ/mol ZPE= 0.0293821
CONNECTIONS:
o EQ13 o EQ28
[ TS93 ] Animation C1 ENERGY= 980.9 kJ/mol
Energy+ZPE= 958.2 kJ/mol ZPE= 0.0310464
CONNECTIONS:
o EQ13 o DDC21
[ TS94 ] Animation C1 ENERGY= 891.8 kJ/mol
Energy+ZPE= 863.5 kJ/mol ZPE= 0.0288870
CONNECTIONS:
o EQ14 o EQ21
[ TS95 ] Animation C1 ENERGY= 1124.7 kJ/mol
Energy+ZPE= 1097.8 kJ/mol ZPE= 0.0294452
CONNECTIONS:
o EQ14 o EQ25
[ TS96 ] Animation C1 ENERGY= 1112.3 kJ/mol
Energy+ZPE= 1086.8 kJ/mol ZPE= 0.0299638
CONNECTIONS:
o EQ14 o EQ29
[ TS97 ] Animation Cs ENERGY= 802.8 kJ/mol
Energy+ZPE= 777.6 kJ/mol ZPE= 0.0300669
CONNECTIONS:
o EQ15 o EQ15
[ TS98 ] Animation Cs ENERGY= 575.4 kJ/mol
Energy+ZPE= 558.1 kJ/mol ZPE= 0.0331090
CONNECTIONS:
o EQ16 o EQ16
[ TS99 ] Animation Cs ENERGY= 607.6 kJ/mol
Energy+ZPE= 586.8 kJ/mol ZPE= 0.0317587
CONNECTIONS:
o EQ16 o EQ16
[ TS100 ] Animation C1 ENERGY= 591.3 kJ/mol
Energy+ZPE= 572.2 kJ/mol ZPE= 0.0324188
CONNECTIONS:
o EQ16 o DDC22
[ TS101 ] Animation C1 ENERGY= 595.7 kJ/mol
Energy+ZPE= 568.3 kJ/mol ZPE= 0.0292512
CONNECTIONS:
o EQ16 o DDC23
[ TS102 ] Animation C1 ENERGY= 607.1 kJ/mol
Energy+ZPE= 577.1 kJ/mol ZPE= 0.0282391
CONNECTIONS:
o EQ16 o DDC24
[ TS103 ] Animation Cs ENERGY= 581.5 kJ/mol
Energy+ZPE= 564.0 kJ/mol ZPE= 0.0330117
CONNECTIONS:
o EQ17 o EQ17
[ TS104 ] Animation C1 ENERGY= 576.9 kJ/mol
Energy+ZPE= 558.4 kJ/mol ZPE= 0.0326341
CONNECTIONS:
o EQ17 o DDC25
[ TS105 ] Animation C1 ENERGY= 607.8 kJ/mol
Energy+ZPE= 579.5 kJ/mol ZPE= 0.0289063
CONNECTIONS:
o EQ17 o DDC26
[ TS106 ] Animation Cs ENERGY= 585.4 kJ/mol
Energy+ZPE= 571.6 kJ/mol ZPE= 0.0344150
CONNECTIONS:
o EQ18 o EQ18
[ TS107 ] Animation C1 ENERGY= 716.8 kJ/mol
Energy+ZPE= 697.1 kJ/mol ZPE= 0.0321947
CONNECTIONS:
o EQ18 o EQ19
[ TS108 ] Animation C1 ENERGY= 907.2 kJ/mol
Energy+ZPE= 878.4 kJ/mol ZPE= 0.0286925
CONNECTIONS:
o EQ18 o EQ20
[ TS109 ] Animation C1 ENERGY= 711.1 kJ/mol
Energy+ZPE= 682.5 kJ/mol ZPE= 0.0287784
CONNECTIONS:
o EQ18 o DDC27
[ TS110 ] Animation C1 ENERGY= 734.5 kJ/mol
Energy+ZPE= 708.6 kJ/mol ZPE= 0.0297985
CONNECTIONS:
o EQ18 o DDC28
[ TS111 ] Animation Cs ENERGY= 712.9 kJ/mol
Energy+ZPE= 690.8 kJ/mol ZPE= 0.0312697
CONNECTIONS:
o EQ19 o EQ19
[ TS112 ] Animation C1 ENERGY= 653.7 kJ/mol
Energy+ZPE= 630.4 kJ/mol ZPE= 0.0307953
CONNECTIONS:
o EQ19 o DDC29
[ TS113 ] Animation C1 ENERGY= 777.5 kJ/mol
Energy+ZPE= 736.2 kJ/mol ZPE= 0.0239316
CONNECTIONS:
o EQ19 o DDC30
[ TS114 ] Animation C2v ENERGY= 874.4 kJ/mol
Energy+ZPE= 858.2 kJ/mol ZPE= 0.0335082
CONNECTIONS:
o EQ20 o EQ20
[ TS115 ] Animation C1 ENERGY= 884.8 kJ/mol
Energy+ZPE= 857.0 kJ/mol ZPE= 0.0290786
CONNECTIONS:
o EQ20 o EQ23
[ TS116 ] Animation C1 ENERGY= 800.0 kJ/mol
Energy+ZPE= 781.8 kJ/mol ZPE= 0.0327299
CONNECTIONS:
o EQ20 o DDC31
[ TS117 ] Animation C1 ENERGY= 829.9 kJ/mol
Energy+ZPE= 808.9 kJ/mol ZPE= 0.0316940
CONNECTIONS:
o EQ21 o EQ22
[ TS118 ] Animation C1 ENERGY= 883.5 kJ/mol
Energy+ZPE= 855.2 kJ/mol ZPE= 0.0288879
CONNECTIONS:
o EQ21 o DDC32
[ TS119 ] Animation Cs ENERGY= 888.1 kJ/mol
Energy+ZPE= 848.9 kJ/mol ZPE= 0.0247629
CONNECTIONS:
o EQ22 o DDC33
[ TS120 ] Animation C1 ENERGY= 846.2 kJ/mol
Energy+ZPE= 824.2 kJ/mol ZPE= 0.0313132
CONNECTIONS:
o EQ23 o DDC34
[ TS121 ] Animation Cs ENERGY= 945.2 kJ/mol
Energy+ZPE= 911.2 kJ/mol ZPE= 0.0267350
CONNECTIONS:
o EQ23 o DDC35
[ TS122 ] Animation C1 ENERGY= 980.7 kJ/mol
Energy+ZPE= 959.9 kJ/mol ZPE= 0.0317629
CONNECTIONS:
o EQ24 o EQ25
[ TS123 ] Animation C1 ENERGY= 991.5 kJ/mol
Energy+ZPE= 970.8 kJ/mol ZPE= 0.0317861
CONNECTIONS:
o EQ24 o EQ25
[ TS124 ] Animation C1 ENERGY= 1105.7 kJ/mol
Energy+ZPE= 1080.9 kJ/mol ZPE= 0.0302522
CONNECTIONS:
o EQ24 o EQ28
[ TS125 ] Animation C1 ENERGY= 963.2 kJ/mol
Energy+ZPE= 942.1 kJ/mol ZPE= 0.0316342
CONNECTIONS:
o EQ24 o DDC36
[ TS126 ] Animation C1 ENERGY= 978.5 kJ/mol
Energy+ZPE= 952.3 kJ/mol ZPE= 0.0297121
CONNECTIONS:
o EQ24 o DDC37
[ TS127 ] Animation C1 ENERGY= 975.7 kJ/mol
Energy+ZPE= 952.8 kJ/mol ZPE= 0.0309541
CONNECTIONS:
o EQ25 o DDC38
[ TS128 ] Animation C1 ENERGY= 981.8 kJ/mol
Energy+ZPE= 958.2 kJ/mol ZPE= 0.0306821
CONNECTIONS:
o EQ25 o DDC39
[ TS129 ] Animation Cs ENERGY= 1146.4 kJ/mol
Energy+ZPE= 1118.5 kJ/mol ZPE= 0.0290609
CONNECTIONS:
o EQ26 o EQ29
[ TS130 ] Animation C1 ENERGY= 1072.3 kJ/mol
Energy+ZPE= 1054.1 kJ/mol ZPE= 0.0327302
CONNECTIONS:
o EQ26 o DDC40
[ TS131 ] Animation C1 ENERGY= 1095.1 kJ/mol
Energy+ZPE= 1076.0 kJ/mol ZPE= 0.0323996
CONNECTIONS:
o EQ26 o DDC41
[ TS132 ] Animation C1 ENERGY= 1166.2 kJ/mol
Energy+ZPE= 1145.4 kJ/mol ZPE= 0.0317492
CONNECTIONS:
o EQ26 o DDC42
[ TS133 ] Animation Cs ENERGY= 1050.4 kJ/mol
Energy+ZPE= 1028.2 kJ/mol ZPE= 0.0312123
CONNECTIONS:
o EQ27 o EQ27
[ TS134 ] Animation Cs ENERGY= 1102.4 kJ/mol
Energy+ZPE= 1072.8 kJ/mol ZPE= 0.0284032
CONNECTIONS:
o EQ27 o EQ28
[ TS135 ] Animation Cs ENERGY= 1127.9 kJ/mol
Energy+ZPE= 1101.6 kJ/mol ZPE= 0.0296723
CONNECTIONS:
o EQ27 o EQ28
[ TS136 ] Animation Cs ENERGY= 1047.9 kJ/mol
Energy+ZPE= 1022.1 kJ/mol ZPE= 0.0298721
CONNECTIONS:
o EQ27 o DDC43
[ TS137 ] Animation C1 ENERGY= 1093.2 kJ/mol
Energy+ZPE= 1066.5 kJ/mol ZPE= 0.0295125
CONNECTIONS:
o EQ27 o DDC44
[ TS138 ] Animation Cs ENERGY= 1123.0 kJ/mol
Energy+ZPE= 1093.5 kJ/mol ZPE= 0.0284602
CONNECTIONS:
o EQ27 o DDC45
[ TS139 ] Animation C1 ENERGY= 1064.5 kJ/mol
Energy+ZPE= 1042.1 kJ/mol ZPE= 0.0311616
CONNECTIONS:
o EQ28 o EQ29
[ TS140 ] Animation Cs ENERGY= 1142.9 kJ/mol
Energy+ZPE= 1110.7 kJ/mol ZPE= 0.0274063
CONNECTIONS:
o EQ28 o DDC46
[ TS141 ] Animation Cs ENERGY= 1216.3 kJ/mol
Energy+ZPE= 1187.0 kJ/mol ZPE= 0.0285365
CONNECTIONS:
o EQ28 o DDC47
[ TS142 ] Animation C1 ENERGY= 1219.8 kJ/mol
Energy+ZPE= 1192.4 kJ/mol ZPE= 0.0292558
CONNECTIONS:
o EQ29 o DDC48
[ TS143 ] Animation Cs ENERGY= 503.7 kJ/mol
Energy+ZPE= 485.9 kJ/mol ZPE= 0.0329104
CONNECTIONS:
o DDC50 o DDC49
[ TS144 ] Animation C1 ENERGY= 518.6 kJ/mol
Energy+ZPE= 495.9 kJ/mol ZPE= 0.0310283
CONNECTIONS:
o DDC52 o DDC51
[ TS145 ] Animation Cs ENERGY= 531.8 kJ/mol
Energy+ZPE= 495.5 kJ/mol ZPE= 0.0258463
CONNECTIONS:
o DDC54 o DDC53
[ TS146 ] Animation C1 ENERGY= 628.2 kJ/mol
Energy+ZPE= 604.2 kJ/mol ZPE= 0.0305529
CONNECTIONS:
o DDC56 o DDC55
[ TS147 ] Animation C1 ENERGY= 636.0 kJ/mol
Energy+ZPE= 609.7 kJ/mol ZPE= 0.0296811
CONNECTIONS:
o DDC58 o DDC57
[ TS148 ] Animation C1 ENERGY= 709.5 kJ/mol
Energy+ZPE= 689.4 kJ/mol ZPE= 0.0320196
CONNECTIONS:
o DDC60 o DDC59
[ TS149 ] Animation C1 ENERGY= 720.7 kJ/mol
Energy+ZPE= 700.1 kJ/mol ZPE= 0.0318292
CONNECTIONS:
o DDC62 o DDC61
[ TS150 ] Animation C1 ENERGY= 745.6 kJ/mol
Energy+ZPE= 723.7 kJ/mol ZPE= 0.0313224
CONNECTIONS:
o DDC64 o DDC63
[ TS151 ] Animation Cs ENERGY= 757.2 kJ/mol
Energy+ZPE= 734.8 kJ/mol ZPE= 0.0311579
CONNECTIONS:
o DDC66 o DDC65
[ TS152 ] Animation C1 ENERGY= 928.1 kJ/mol
Energy+ZPE= 903.2 kJ/mol ZPE= 0.0301821
CONNECTIONS:
o DDC68 o DDC67
[ TS153 ] Animation C1 ENERGY= 987.8 kJ/mol
Energy+ZPE= 963.1 kJ/mol ZPE= 0.0302666
CONNECTIONS:
o DDC70 o DDC69
[ TS154 ] Animation C1 ENERGY= 999.4 kJ/mol
Energy+ZPE= 974.0 kJ/mol ZPE= 0.0300011
CONNECTIONS:
o DDC72 o DDC71
[ DDC0 ]
C1 ENERGY= -0.3 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS10 o EQ1
[ DDC1 ]
C1 ENERGY= 389.9 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS25 o EQ3
[ DDC2 ]
C1 ENERGY= 397.1 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS26 o EQ3
[ DDC3 ]
C1 ENERGY= 420.5 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS27 o EQ3
[ DDC4 ]
C1 ENERGY= 751.2 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS28 o EQ3
[ DDC5 ]
Cs ENERGY= 49.6 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS40 o EQ4
[ DDC6 ]
C1 ENERGY= 20.6 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS41 o EQ4
[ DDC7 ]
Cs ENERGY= 618.7 kJ/mol
FRAGMENTS:
CO3 H H
CONNECTIONS:
o TS42 o EQ4
[ DDC8 ]
C1 ENERGY= 595.7 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS50 o EQ6
[ DDC9 ]
Cs ENERGY= 447.8 kJ/mol
FRAGMENTS:
CO3 H H
CONNECTIONS:
o TS54 o EQ7
[ DDC10 ]
C1 ENERGY= 127.1 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS65 o EQ8
[ DDC11 ]
C1 ENERGY= 428.0 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS66 o EQ8
[ DDC12 ]
C1 ENERGY= 598.5 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS67 o EQ8
[ DDC13 ]
C1 ENERGY= 419.9 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS68 o EQ9
[ DDC14 ]
C1 ENERGY= 674.7 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS69 o EQ9
[ DDC15 ]
C1 ENERGY= 598.4 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS70 o EQ9
[ DDC16 ]
C1 ENERGY= 693.0 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS74 o EQ10
[ DDC17 ]
C1 ENERGY= 132.1 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS82 o EQ11
[ DDC18 ]
C1 ENERGY= 401.8 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS83 o EQ11
[ DDC19 ]
C1 ENERGY= 601.1 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS84 o EQ11
[ DDC20 ]
C1 ENERGY= 876.2 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS87 o EQ12
[ DDC21 ]
C1 ENERGY= 603.9 kJ/mol
FRAGMENTS:
H2CO O2
CONNECTIONS:
o TS93 o EQ13
[ DDC22 ]
C1 ENERGY= 580.4 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS100 o EQ16
[ DDC23 ]
C1 ENERGY= 382.1 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS101 o EQ16
[ DDC24 ]
C1 ENERGY= 394.0 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS102 o EQ16
[ DDC25 ]
C1 ENERGY= 151.2 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS104 o EQ17
[ DDC26 ]
C1 ENERGY= 388.5 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS105 o EQ17
[ DDC27 ]
C1 ENERGY= 623.5 kJ/mol
FRAGMENTS:
H2CO O2
CONNECTIONS:
o TS109 o EQ18
[ DDC28 ]
C1 ENERGY= 609.8 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS110 o EQ18
[ DDC29 ]
C1 ENERGY= 579.8 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS112 o EQ19
[ DDC30 ]
C1 ENERGY= 671.3 kJ/mol
FRAGMENTS:
CO O2 H H
CONNECTIONS:
o TS113 o EQ19
[ DDC31 ]
C1 ENERGY= 413.5 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS116 o EQ20
[ DDC32 ]
C1 ENERGY= 743.7 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS118 o EQ21
[ DDC33 ]
Cs ENERGY= 671.1 kJ/mol
FRAGMENTS:
CO3 H H
CONNECTIONS:
o TS119 o EQ22
[ DDC34 ]
C1 ENERGY= 845.4 kJ/mol
FRAGMENTS:
H2CO O2
CONNECTIONS:
o TS120 o EQ23
[ DDC35 ]
Cs ENERGY= 600.2 kJ/mol
FRAGMENTS:
H2CO O2
CONNECTIONS:
o TS121 o EQ23
[ DDC36 ]
C1 ENERGY= 727.7 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS125 o EQ24
[ DDC37 ]
C1 ENERGY= 643.7 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS126 o EQ24
[ DDC38 ]
C1 ENERGY= 703.6 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS127 o EQ25
[ DDC39 ]
C1 ENERGY= 746.8 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS128 o EQ25
[ DDC40 ]
C1 ENERGY= 643.1 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS130 o EQ26
[ DDC41 ]
C1 ENERGY= 643.2 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS131 o EQ26
[ DDC42 ]
C1 ENERGY= 656.1 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS132 o EQ26
[ DDC43 ]
Cs ENERGY= 733.1 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS136 o EQ27
[ DDC44 ]
C1 ENERGY= 939.1 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS137 o EQ27
[ DDC45 ]
C1 ENERGY= 742.3 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS138 o EQ27
[ DDC46 ]
C1 ENERGY= 704.6 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS140 o EQ28
[ DDC47 ]
Cs ENERGY= 851.8 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS141 o EQ28
[ DDC48 ]
C1 ENERGY= 794.9 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS142 o EQ29
[ DDC49 ]
C1 ENERGY= 134.7 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS143 o DDC50
[ DDC50 ]
C1 ENERGY= 127.8 kJ/mol
FRAGMENTS:
HCO2 HO
CONNECTIONS:
o TS143 o DDC49
[ DDC51 ]
C1 ENERGY= 33.4 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS144 o DDC52
[ DDC52 ]
C1 ENERGY= 405.2 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS144 o DDC51
[ DDC53 ]
Cs ENERGY= 448.9 kJ/mol
FRAGMENTS:
CO3 H H
CONNECTIONS:
o TS145 o DDC54
[ DDC54 ]
Cs ENERGY= 19.5 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS145 o DDC53
[ DDC55 ]
C1 ENERGY= 593.4 kJ/mol
FRAGMENTS:
CO H2O2
CONNECTIONS:
o TS146 o DDC56
[ DDC56 ]
C1 ENERGY= 593.6 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS146 o DDC55
[ DDC57 ]
C1 ENERGY= 592.9 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS147 o DDC58
[ DDC58 ]
C1 ENERGY= -3.1 kJ/mol
FRAGMENTS:
CO2 H2O
CONNECTIONS:
o TS147 o DDC57
[ DDC59 ]
C1 ENERGY= 704.1 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS148 o DDC60
[ DDC60 ]
C1 ENERGY= 686.9 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS148 o DDC59
[ DDC61 ]
C1 ENERGY= 683.9 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS149 o DDC62
[ DDC62 ]
C1 ENERGY= 703.6 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS149 o DDC61
[ DDC63 ]
C1 ENERGY= 741.6 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS150 o DDC64
[ DDC64 ]
C1 ENERGY= 713.4 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS150 o DDC63
[ DDC65 ]
C1 ENERGY= 704.8 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS151 o DDC66
[ DDC66 ]
C1 ENERGY= 705.2 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS151 o DDC65
[ DDC67 ]
C1 ENERGY= 869.1 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS152 o DDC68
[ DDC68 ]
C1 ENERGY= 891.2 kJ/mol
FRAGMENTS:
HCO HO2
CONNECTIONS:
o TS152 o DDC67
[ DDC69 ]
C1 ENERGY= 743.9 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS153 o DDC70
[ DDC70 ]
C1 ENERGY= 707.3 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS153 o DDC69
[ DDC71 ]
C1 ENERGY= 720.5 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS154 o DDC72
[ DDC72 ]
C1 ENERGY= 731.9 kJ/mol
FRAGMENTS:
H2CO3
CONNECTIONS:
o TS154 o DDC71
[ UDC0 ]
C2v ENERGY= 813.5 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 532.9 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ1 o
[ UDC2 ]
Cs ENERGY= 826.7 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ1 o
[ UDC3 ]
C1 ENERGY= 555.0 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ2 o
[ UDC4 ]
C2 ENERGY= 874.3 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ2 o
[ UDC5 ]
C1 ENERGY= 807.3 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ4 o
[ UDC6 ]
C1 ENERGY= 847.8 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ5 o
[ UDC7 ]
Cs ENERGY= 1185.0 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ5 o
[ UDC8 ]
Cs ENERGY= 922.4 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ6 o
[ UDC9 ]
C1 ENERGY= 951.3 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ7 o
[ UDC10 ]
Cs ENERGY= 1021.5 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ8 o
[ UDC11 ]
Cs ENERGY= 672.0 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ10 o
[ UDC12 ]
Cs ENERGY= 1020.2 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ10 o
[ UDC13 ]
Cs ENERGY= 905.8 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ12 o
[ UDC14 ]
Cs ENERGY= 707.2 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ13 o
[ UDC15 ]
Cs ENERGY= 933.1 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ13 o
[ UDC16 ]
C1 ENERGY= 1020.0 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ13 o
[ UDC17 ]
Cs ENERGY= 698.6 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ14 o
[ UDC18 ]
C1 ENERGY= 895.6 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ14 o
[ UDC19 ]
C1 ENERGY= 903.0 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ15 o
[ UDC20 ]
Cs ENERGY= 1020.4 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ15 o
[ UDC21 ]
C1 ENERGY= 890.6 kJ/mol
FRAGMENTS:
HCO O2 H
CONNECTIONS:
o EQ16 o
[ UDC22 ]
C1 ENERGY= 865.5 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ18 o
[ UDC23 ]
C1 ENERGY= 1079.6 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ20 o
[ UDC24 ]
Cs ENERGY= 906.1 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ21 o
[ UDC25 ]
Cs ENERGY= 929.9 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ22 o
[ UDC26 ]
C1 ENERGY= 1548.9 kJ/mol
FRAGMENTS:
HCO3 H
CONNECTIONS:
o EQ26 o
[ UDC27 ]
Cs ENERGY= 1218.1 kJ/mol
FRAGMENTS:
H2CO2 O
CONNECTIONS:
o EQ29 o
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