Reaction Routes of
H2C3O
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ36 TS161
Cs ENERGY= 0.0 kJ/mol ( -190.6560724 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0374685
CONNECTIONS:
o TS0 ( 1.1) o EQ0
o TS1 (487.8) o EQ0
o TS2 (376.4) o EQ1
o TS3 (374.0) o EQ2
o TS4 (352.0) o EQ3
o TS5 (475.2) o EQ6
o TS6 (367.6) o EQ9
o TS7 (412.3) o EQ9
o TS8 (436.5) o EQ12
o TS9 (400.1) o EQ15
o TS10 (381.1) o DDC0
o UDC0 o
o UDC1 o
o UDC2 o
o UDC3 o
Cs ENERGY= 27.7 kJ/mol ( -190.6455238 Hartree)
Energy+ZPE= 27.0 kJ/mol ZPE= 0.0372163
CONNECTIONS:
o TS2 (376.4) o EQ0
o TS11 (568.2) o EQ1
o TS12 (588.4) o EQ1
o TS13 (291.5) o EQ2
o TS14 (305.5) o EQ3
o TS15 (697.7) o EQ4
o TS16 (224.0) o EQ5
o TS17 (251.3) o EQ5
o TS18 (230.0) o EQ7
o TS19 (375.1) o EQ8
o TS20 (382.9) o EQ10
o TS21 (538.3) o EQ12
o TS22 (340.8) o EQ14
o TS23 (472.4) o EQ16
o TS24 (574.7) o EQ16
o TS25 (642.7) o EQ21
o TS26 (540.8) o EQ26
o TS27 (556.9) o EQ26
o TS28 (553.1) o EQ27
o TS29 (563.3) o EQ28
o TS30 (372.9) o DDC1
o TS31 (373.8) o DDC2
o TS32 (384.7) o DDC3
o TS33 (539.3) o DDC4
o UDC4 o
o UDC5 o
C2v ENERGY= 37.2 kJ/mol ( -190.6419101 Hartree)
Energy+ZPE= 38.3 kJ/mol ZPE= 0.0378780
CONNECTIONS:
o TS3 (374.0) o EQ0
o TS13 (291.5) o EQ1
o TS34 (176.7) o EQ3
o TS35 (325.3) o EQ3
o TS36 (421.4) o EQ4
o TS37 (411.3) o EQ13
o TS38 (207.9) o DDC5
o UDC6 o
o UDC7 o
Cs ENERGY= 141.3 kJ/mol ( -190.6022400 Hartree)
Energy+ZPE= 139.0 kJ/mol ZPE= 0.0365902
CONNECTIONS:
o TS4 (352.0) o EQ0
o TS14 (305.5) o EQ1
o TS34 (176.7) o EQ2
o TS35 (325.3) o EQ2
o TS39 (566.8) o EQ4
o TS40 (271.9) o EQ5
o TS41 (403.4) o EQ13
o TS42 (170.7) o DDC6
Cs ENERGY= 197.7 kJ/mol ( -190.5807824 Hartree)
Energy+ZPE= 199.7 kJ/mol ZPE= 0.0382339
CONNECTIONS:
o TS15 (697.7) o EQ1
o TS36 (421.4) o EQ2
o TS39 (566.8) o EQ3
o TS43 (249.0) o EQ6
o TS44 (386.5) o EQ6
o TS45 (472.7) o EQ8
o TS46 (470.5) o EQ10
o TS47 (726.3) o EQ11
o TS48 (440.5) o EQ12
o TS49 (452.8) o EQ12
o TS50 (426.2) o EQ18
o TS51 (456.1) o EQ20
o TS52 (528.3) o EQ25
o TS53 (669.3) o EQ30
o TS54 (676.4) o EQ31
o TS55 (467.4) o DDC7
o UDC8 o
o UDC9 o
Cs ENERGY= 202.2 kJ/mol ( -190.5790426 Hartree)
Energy+ZPE= 197.2 kJ/mol ZPE= 0.0355521
CONNECTIONS:
o TS16 (224.0) o EQ1
o TS17 (251.3) o EQ1
o TS40 (271.9) o EQ3
o TS56 (228.0) o EQ7
o TS57 (613.0) o EQ15
o UDC10 o
o UDC11 o
Cs ENERGY= 207.6 kJ/mol ( -190.5769839 Hartree)
Energy+ZPE= 209.4 kJ/mol ZPE= 0.0381351
CONNECTIONS:
o TS5 (475.2) o EQ0
o TS43 (249.0) o EQ4
o TS44 (386.5) o EQ4
o TS58 (565.1) o EQ7
o TS59 (728.5) o EQ8
o TS60 (439.3) o EQ10
o TS61 (441.3) o EQ10
o TS62 (573.0) o EQ10
o TS63 (576.6) o EQ10
o TS64 (488.4) o EQ11
o TS65 (490.0) o EQ12
o TS66 (451.5) o EQ18
o TS67 (445.0) o EQ20
o TS68 (489.9) o EQ24
o TS69 (661.3) o EQ30
o TS70 (676.9) o EQ31
o UDC12 o
o UDC13 o
Cs ENERGY= 212.0 kJ/mol ( -190.5753353 Hartree)
Energy+ZPE= 206.0 kJ/mol ZPE= 0.0351849
CONNECTIONS:
o TS18 (230.0) o EQ1
o TS56 (228.0) o EQ5
o TS58 (565.1) o EQ6
o TS71 (279.6) o EQ13
o TS72 (688.7) o EQ15
o TS73 (544.9) o EQ16
o UDC14 o
Cs ENERGY= 219.6 kJ/mol ( -190.5724466 Hartree)
Energy+ZPE= 222.1 kJ/mol ZPE= 0.0384100
CONNECTIONS:
o TS19 (375.1) o EQ1
o TS45 (472.7) o EQ4
o TS59 (728.5) o EQ6
o TS74 (397.7) o EQ8
o TS75 (675.6) o EQ10
o TS76 (288.0) o EQ11
o TS77 (569.5) o EQ12
o TS78 (581.1) o EQ12
o TS79 (720.7) o EQ21
o TS80 (685.2) o EQ30
o TS81 (710.2) o EQ30
o TS82 (734.2) o EQ31
o TS83 (602.6) o DDC8
o UDC15 o
o UDC16 o
o UDC17 o
Cs ENERGY= 230.4 kJ/mol ( -190.5683262 Hartree)
Energy+ZPE= 228.1 kJ/mol ZPE= 0.0365944
CONNECTIONS:
o TS6 (367.6) o EQ0
o TS7 (412.3) o EQ0
o TS84 (869.4) o EQ33
o TS85 (284.8) o DDC9
o TS86 (441.6) o DDC10
o UDC18 o
Cs ENERGY= 236.5 kJ/mol ( -190.5659871 Hartree)
Energy+ZPE= 234.1 kJ/mol ZPE= 0.0365550
CONNECTIONS:
o TS20 (382.9) o EQ1
o TS46 (470.5) o EQ4
o TS60 (439.3) o EQ6
o TS61 (441.3) o EQ6
o TS62 (573.0) o EQ6
o TS63 (576.6) o EQ6
o TS75 (675.6) o EQ8
o TS87 (563.9) o EQ11
o TS88 (320.5) o EQ12
o TS89 (322.9) o EQ12
o TS90 (346.5) o EQ12
o TS91 (420.2) o EQ18
o TS92 (868.8) o EQ33
o TS93 (870.8) o EQ33
o TS94 (624.9) o DDC11
[ EQ11 ] Cs ENERGY= 240.3 kJ/mol ( -190.5645530 Hartree)
Energy+ZPE= 242.0 kJ/mol ZPE= 0.0381327
CONNECTIONS:
o TS47 (726.3) o EQ4
o TS64 (488.4) o EQ6
o TS76 (288.0) o EQ8
o TS87 (563.9) o EQ10
o TS95 (697.2) o EQ12
o TS96 (684.4) o EQ31
o UDC19 o
o UDC20 o
o UDC21 o
o UDC22 o
[ EQ12 ] Cs ENERGY= 246.8 kJ/mol ( -190.5620844 Hartree)
Energy+ZPE= 242.6 kJ/mol ZPE= 0.0358839
CONNECTIONS:
o TS8 (436.5) o EQ0
o TS21 (538.3) o EQ1
o TS48 (440.5) o EQ4
o TS49 (452.8) o EQ4
o TS65 (490.0) o EQ6
o TS77 (569.5) o EQ8
o TS78 (581.1) o EQ8
o TS88 (320.5) o EQ10
o TS89 (322.9) o EQ10
o TS90 (346.5) o EQ10
o TS95 (697.2) o EQ11
o TS97 (441.1) o EQ20
o TS98 (456.8) o DDC12
o TS99 (462.9) o DDC13
o TS100 (562.8) o DDC14
o TS101 (903.7) o DDC15
o UDC23 o
o UDC24 o
[ EQ13 ] C1 ENERGY= 275.8 kJ/mol ( -190.5510157 Hartree)
Energy+ZPE= 274.2 kJ/mol ZPE= 0.0368519
CONNECTIONS:
o TS37 (411.3) o EQ2
o TS41 (403.4) o EQ3
o TS71 (279.6) o EQ7
o TS102 (316.6) o EQ13
o TS103 (573.8) o EQ15
o TS104 (572.5) o EQ19
o TS105 (589.5) o EQ19
o TS106 (522.9) o EQ21
o TS107 (469.4) o EQ23
o TS108 (618.1) o EQ24
o TS109 (404.9) o DDC16
[ EQ14 ] Cs ENERGY= 333.0 kJ/mol ( -190.5292538 Hartree)
Energy+ZPE= 331.6 kJ/mol ZPE= 0.0369497
CONNECTIONS:
o TS22 (340.8) o EQ1
o TS110 (455.9) o EQ21
o TS111 (621.6) o DDC17
[ EQ15 ] Cs ENERGY= 363.4 kJ/mol ( -190.5176448 Hartree)
Energy+ZPE= 362.2 kJ/mol ZPE= 0.0370137
CONNECTIONS:
o TS9 (400.1) o EQ0
o TS57 (613.0) o EQ5
o TS72 (688.7) o EQ7
o TS103 (573.8) o EQ13
o TS112 (522.1) o EQ15
o TS113 (526.4) o EQ22
o TS114 (692.4) o EQ30
o UDC25 o
o UDC26 o
[ EQ16 ] Cs ENERGY= 369.3 kJ/mol ( -190.5154057 Hartree)
Energy+ZPE= 363.4 kJ/mol ZPE= 0.0352162
CONNECTIONS:
o TS23 (472.4) o EQ1
o TS24 (574.7) o EQ1
o TS73 (544.9) o EQ7
o TS115 (460.9) o EQ17
o TS116 (468.7) o EQ23
o TS117 (565.7) o EQ28
o TS118 (920.3) o EQ34
o TS119 (871.3) o EQ35
o UDC27 o
o UDC28 o
[ EQ17 ] Cs ENERGY= 378.7 kJ/mol ( -190.5118331 Hartree)
Energy+ZPE= 371.8 kJ/mol ZPE= 0.0348372
CONNECTIONS:
o TS115 (460.9) o EQ16
o TS120 (468.7) o EQ23
o TS121 (586.7) o EQ29
o TS122 (920.8) o EQ32
o TS123 (535.6) o DDC18
o TS124 (536.1) o DDC19
o TS125 (583.7) o DDC20
o TS126 (598.3) o DDC21
o TS127 (601.7) o DDC22
o TS128 (645.4) o DDC23
o UDC29 o
o UDC30 o
[ EQ18 ] Cs ENERGY= 420.1 kJ/mol ( -190.4960783 Hartree)
Energy+ZPE= 410.9 kJ/mol ZPE= 0.0339648
CONNECTIONS:
o TS50 (426.2) o EQ4
o TS66 (451.5) o EQ6
o TS91 (420.2) o EQ10
o TS129 (521.7) o EQ20
[ EQ19 ] Cs ENERGY= 421.6 kJ/mol ( -190.4954790 Hartree)
Energy+ZPE= 417.8 kJ/mol ZPE= 0.0360211
CONNECTIONS:
o TS104 (572.5) o EQ13
o TS105 (589.5) o EQ13
o TS130 (468.7) o EQ19
o TS131 (433.5) o DDC24
o TS132 (606.6) o DDC25
o UDC31 o
[ EQ20 ] Cs ENERGY= 440.4 kJ/mol ( -190.4883198 Hartree)
Energy+ZPE= 429.4 kJ/mol ZPE= 0.0332719
CONNECTIONS:
o TS51 (456.1) o EQ4
o TS67 (445.0) o EQ6
o TS97 (441.1) o EQ12
o TS129 (521.7) o EQ18
[ EQ21 ] Cs ENERGY= 443.8 kJ/mol ( -190.4870567 Hartree)
Energy+ZPE= 439.7 kJ/mol ZPE= 0.0359094
CONNECTIONS:
o TS25 (642.7) o EQ1
o TS79 (720.7) o EQ8
o TS106 (522.9) o EQ13
o TS110 (455.9) o EQ14
o TS133 (543.6) o EQ21
o TS134 (587.9) o DDC26
o TS135 (654.6) o DDC27
[ EQ22 ] Cs ENERGY= 447.1 kJ/mol ( -190.4857712 Hartree)
Energy+ZPE= 444.5 kJ/mol ZPE= 0.0364734
CONNECTIONS:
o TS113 (526.4) o EQ15
o TS136 (516.4) o EQ22
o TS137 (643.5) o EQ22
o TS138 (656.0) o EQ28
o TS139 (904.3) o EQ32
o TS140 (948.9) o EQ34
o TS141 (876.2) o DDC28
o UDC32 o
o UDC33 o
[ EQ23 ] C1 ENERGY= 468.2 kJ/mol ( -190.4777572 Hartree)
Energy+ZPE= 456.0 kJ/mol ZPE= 0.0328071
CONNECTIONS:
o TS107 (469.4) o EQ13
o TS116 (468.7) o EQ16
o TS120 (468.7) o EQ17
[ EQ24 ] Cs ENERGY= 489.8 kJ/mol ( -190.4695268 Hartree)
Energy+ZPE= 485.8 kJ/mol ZPE= 0.0359452
CONNECTIONS:
o TS68 (489.9) o EQ6
o TS108 (618.1) o EQ13
o TS142 (536.1) o EQ25
[ EQ25 ] Cs ENERGY= 527.6 kJ/mol ( -190.4551182 Hartree)
Energy+ZPE= 522.5 kJ/mol ZPE= 0.0355135
CONNECTIONS:
o TS52 (528.3) o EQ4
o TS142 (536.1) o EQ24
[ EQ26 ] Cs ENERGY= 535.0 kJ/mol ( -190.4523134 Hartree)
Energy+ZPE= 526.1 kJ/mol ZPE= 0.0340712
CONNECTIONS:
o TS26 (540.8) o EQ1
o TS27 (556.9) o EQ1
o TS143 (543.1) o EQ27
[ EQ27 ] C2 ENERGY= 541.1 kJ/mol ( -190.4499812 Hartree)
Energy+ZPE= 531.4 kJ/mol ZPE= 0.0337919
CONNECTIONS:
o TS28 (553.1) o EQ1
o TS143 (543.1) o EQ26
[ EQ28 ] Cs ENERGY= 546.8 kJ/mol ( -190.4477918 Hartree)
Energy+ZPE= 536.9 kJ/mol ZPE= 0.0337025
CONNECTIONS:
o TS29 (563.3) o EQ1
o TS117 (565.7) o EQ16
o TS138 (656.0) o EQ22
o TS144 (590.8) o DDC29
o TS145 (648.7) o DDC30
o UDC34 o
[ EQ29 ] Cs ENERGY= 557.9 kJ/mol ( -190.4435905 Hartree)
Energy+ZPE= 544.7 kJ/mol ZPE= 0.0324289
CONNECTIONS:
o TS121 (586.7) o EQ17
o TS146 (558.0) o DDC31
o TS147 (756.5) o DDC32
o UDC35 o
[ EQ30 ] C1 ENERGY= 658.7 kJ/mol ( -190.4051903 Hartree)
Energy+ZPE= 649.1 kJ/mol ZPE= 0.0338227
CONNECTIONS:
o TS53 (669.3) o EQ4
o TS69 (661.3) o EQ6
o TS80 (685.2) o EQ8
o TS81 (710.2) o EQ8
o TS114 (692.4) o EQ15
o TS148 (855.0) o EQ32
o UDC36 o
[ EQ31 ] C1 ENERGY= 673.1 kJ/mol ( -190.3997142 Hartree)
Energy+ZPE= 662.4 kJ/mol ZPE= 0.0333817
CONNECTIONS:
o TS54 (676.4) o EQ4
o TS70 (676.9) o EQ6
o TS82 (734.2) o EQ8
o TS96 (684.4) o EQ11
o TS149 (885.3) o EQ34
o TS150 (866.8) o DDC33
[ EQ32 ] Cs ENERGY= 814.6 kJ/mol ( -190.3457931 Hartree)
Energy+ZPE= 807.1 kJ/mol ZPE= 0.0346024
CONNECTIONS:
o TS122 (920.8) o EQ17
o TS139 (904.3) o EQ22
o TS148 (855.0) o EQ30
o TS151 (897.5) o EQ32
o TS152 (910.4) o DDC34
o UDC37 o
[ EQ33 ] Cs ENERGY= 832.8 kJ/mol ( -190.3388623 Hartree)
Energy+ZPE= 808.8 kJ/mol ZPE= 0.0283329
CONNECTIONS:
o TS84 (869.4) o EQ9
o TS92 (868.8) o EQ10
o TS93 (870.8) o EQ10
o TS153 (841.0) o DDC35
o UDC38 o
[ EQ34 ] Cs ENERGY= 846.7 kJ/mol ( -190.3335663 Hartree)
Energy+ZPE= 837.1 kJ/mol ZPE= 0.0338102
CONNECTIONS:
o TS118 (920.3) o EQ16
o TS140 (948.9) o EQ22
o TS149 (885.3) o EQ31
o TS154 (942.4) o EQ34
o TS155 (945.7) o DDC36
o UDC39 o
[ EQ35 ] Cs ENERGY= 868.9 kJ/mol ( -190.3251324 Hartree)
Energy+ZPE= 851.9 kJ/mol ZPE= 0.0310103
CONNECTIONS:
o TS119 (871.3) o EQ16
o TS156 (870.5) o DDC37
[ TS0 ] Animation C2v ENERGY= 1.1 kJ/mol
Energy+ZPE= -0.0 kJ/mol ZPE= 0.0370486
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation Cs ENERGY= 487.8 kJ/mol
Energy+ZPE= 481.3 kJ/mol ZPE= 0.0350018
CONNECTIONS:
o EQ0 o EQ0
[ TS2 ] Animation Cs ENERGY= 376.4 kJ/mol
Energy+ZPE= 361.7 kJ/mol ZPE= 0.0318796
CONNECTIONS:
o EQ0 o EQ1
[ TS3 ] Animation C1 ENERGY= 374.0 kJ/mol
Energy+ZPE= 361.7 kJ/mol ZPE= 0.0327996
CONNECTIONS:
o EQ0 o EQ2
[ TS4 ] Animation C1 ENERGY= 352.0 kJ/mol
Energy+ZPE= 329.8 kJ/mol ZPE= 0.0290316
CONNECTIONS:
o EQ0 o EQ3
[ TS5 ] Animation Cs ENERGY= 475.2 kJ/mol
Energy+ZPE= 456.8 kJ/mol ZPE= 0.0304682
CONNECTIONS:
o EQ0 o EQ6
[ TS6 ] Animation Cs ENERGY= 367.6 kJ/mol
Energy+ZPE= 355.5 kJ/mol ZPE= 0.0328674
CONNECTIONS:
o EQ0 o EQ9
[ TS7 ] Animation C1 ENERGY= 412.3 kJ/mol
Energy+ZPE= 406.1 kJ/mol ZPE= 0.0351098
CONNECTIONS:
o EQ0 o EQ9
[ TS8 ] Animation Cs ENERGY= 436.5 kJ/mol
Energy+ZPE= 420.8 kJ/mol ZPE= 0.0315015
CONNECTIONS:
o EQ0 o EQ12
[ TS9 ] Animation Cs ENERGY= 400.1 kJ/mol
Energy+ZPE= 397.5 kJ/mol ZPE= 0.0364957
CONNECTIONS:
o EQ0 o EQ15
[ TS10 ] Animation Cs ENERGY= 381.1 kJ/mol
Energy+ZPE= 355.3 kJ/mol ZPE= 0.0276260
CONNECTIONS:
o EQ0 o DDC0
[ TS11 ] Animation Cs ENERGY= 568.2 kJ/mol
Energy+ZPE= 552.1 kJ/mol ZPE= 0.0313470
CONNECTIONS:
o EQ1 o EQ1
[ TS12 ] Animation C1 ENERGY= 588.4 kJ/mol
Energy+ZPE= 571.7 kJ/mol ZPE= 0.0310978
CONNECTIONS:
o EQ1 o EQ1
[ TS13 ] Animation Cs ENERGY= 291.5 kJ/mol
Energy+ZPE= 274.6 kJ/mol ZPE= 0.0310400
CONNECTIONS:
o EQ1 o EQ2
[ TS14 ] Animation Cs ENERGY= 305.5 kJ/mol
Energy+ZPE= 289.2 kJ/mol ZPE= 0.0312479
CONNECTIONS:
o EQ1 o EQ3
[ TS15 ] Animation C1 ENERGY= 697.7 kJ/mol
Energy+ZPE= 674.7 kJ/mol ZPE= 0.0287195
CONNECTIONS:
o EQ1 o EQ4
[ TS16 ] Animation Cs ENERGY= 224.0 kJ/mol
Energy+ZPE= 209.8 kJ/mol ZPE= 0.0320437
CONNECTIONS:
o EQ1 o EQ5
[ TS17 ] Animation C1 ENERGY= 251.3 kJ/mol
Energy+ZPE= 244.4 kJ/mol ZPE= 0.0348327
CONNECTIONS:
o EQ1 o EQ5
[ TS18 ] Animation Cs ENERGY= 230.0 kJ/mol
Energy+ZPE= 215.7 kJ/mol ZPE= 0.0320198
CONNECTIONS:
o EQ1 o EQ7
[ TS19 ] Animation Cs ENERGY= 375.1 kJ/mol
Energy+ZPE= 360.6 kJ/mol ZPE= 0.0319512
CONNECTIONS:
o EQ1 o EQ8
[ TS20 ] Animation Cs ENERGY= 382.9 kJ/mol
Energy+ZPE= 365.7 kJ/mol ZPE= 0.0309227
CONNECTIONS:
o EQ1 o EQ10
[ TS21 ] Animation C1 ENERGY= 538.3 kJ/mol
Energy+ZPE= 509.6 kJ/mol ZPE= 0.0265215
CONNECTIONS:
o EQ1 o EQ12
[ TS22 ] Animation C1 ENERGY= 340.8 kJ/mol
Energy+ZPE= 336.7 kJ/mol ZPE= 0.0359083
CONNECTIONS:
o EQ1 o EQ14
[ TS23 ] Animation C1 ENERGY= 472.4 kJ/mol
Energy+ZPE= 457.9 kJ/mol ZPE= 0.0319472
CONNECTIONS:
o EQ1 o EQ16
[ TS24 ] Animation Cs ENERGY= 574.7 kJ/mol
Energy+ZPE= 554.2 kJ/mol ZPE= 0.0296743
CONNECTIONS:
o EQ1 o EQ16
[ TS25 ] Animation C1 ENERGY= 642.7 kJ/mol
Energy+ZPE= 628.6 kJ/mol ZPE= 0.0320979
CONNECTIONS:
o EQ1 o EQ21
[ TS26 ] Animation C1 ENERGY= 540.8 kJ/mol
Energy+ZPE= 529.9 kJ/mol ZPE= 0.0333276
CONNECTIONS:
o EQ1 o EQ26
[ TS27 ] Animation C1 ENERGY= 556.9 kJ/mol
Energy+ZPE= 543.3 kJ/mol ZPE= 0.0322820
CONNECTIONS:
o EQ1 o EQ26
[ TS28 ] Animation C1 ENERGY= 553.1 kJ/mol
Energy+ZPE= 540.4 kJ/mol ZPE= 0.0326256
CONNECTIONS:
o EQ1 o EQ27
[ TS29 ] Animation C1 ENERGY= 563.3 kJ/mol
Energy+ZPE= 550.8 kJ/mol ZPE= 0.0327037
CONNECTIONS:
o EQ1 o EQ28
[ TS30 ] Animation Cs ENERGY= 372.9 kJ/mol
Energy+ZPE= 353.4 kJ/mol ZPE= 0.0300394
CONNECTIONS:
o EQ1 o DDC1
[ TS31 ] Animation Cs ENERGY= 373.8 kJ/mol
Energy+ZPE= 358.6 kJ/mol ZPE= 0.0316834
CONNECTIONS:
o EQ1 o DDC2
[ TS32 ] Animation Cs ENERGY= 384.7 kJ/mol
Energy+ZPE= 366.5 kJ/mol ZPE= 0.0305448
CONNECTIONS:
o EQ1 o DDC3
[ TS33 ] Animation Cs ENERGY= 539.3 kJ/mol
Energy+ZPE= 508.7 kJ/mol ZPE= 0.0258299
CONNECTIONS:
o EQ1 o DDC4
[ TS34 ] Animation Cs ENERGY= 176.7 kJ/mol
Energy+ZPE= 171.3 kJ/mol ZPE= 0.0353995
CONNECTIONS:
o EQ2 o EQ3
[ TS35 ] Animation C1 ENERGY= 325.3 kJ/mol
Energy+ZPE= 312.4 kJ/mol ZPE= 0.0325726
CONNECTIONS:
o EQ2 o EQ3
[ TS36 ] Animation Cs ENERGY= 421.4 kJ/mol
Energy+ZPE= 405.3 kJ/mol ZPE= 0.0313202
CONNECTIONS:
o EQ2 o EQ4
[ TS37 ] Animation Cs ENERGY= 411.3 kJ/mol
Energy+ZPE= 404.7 kJ/mol ZPE= 0.0349379
CONNECTIONS:
o EQ2 o EQ13
[ TS38 ] Animation Cs ENERGY= 207.9 kJ/mol
Energy+ZPE= 198.3 kJ/mol ZPE= 0.0337967
CONNECTIONS:
o EQ2 o DDC5
[ TS39 ] Animation C1 ENERGY= 566.8 kJ/mol
Energy+ZPE= 546.8 kJ/mol ZPE= 0.0298517
CONNECTIONS:
o EQ3 o EQ4
[ TS40 ] Animation Cs ENERGY= 271.9 kJ/mol
Energy+ZPE= 263.0 kJ/mol ZPE= 0.0340977
CONNECTIONS:
o EQ3 o EQ5
[ TS41 ] Animation C1 ENERGY= 403.4 kJ/mol
Energy+ZPE= 393.1 kJ/mol ZPE= 0.0335282
CONNECTIONS:
o EQ3 o EQ13
[ TS42 ] Animation Cs ENERGY= 170.7 kJ/mol
Energy+ZPE= 162.6 kJ/mol ZPE= 0.0343869
CONNECTIONS:
o EQ3 o DDC6
[ TS43 ] Animation C1 ENERGY= 249.0 kJ/mol
Energy+ZPE= 246.4 kJ/mol ZPE= 0.0364876
CONNECTIONS:
o EQ4 o EQ6
[ TS44 ] Animation Cs ENERGY= 386.5 kJ/mol
Energy+ZPE= 376.9 kJ/mol ZPE= 0.0338124
CONNECTIONS:
o EQ4 o EQ6
[ TS45 ] Animation Cs ENERGY= 472.7 kJ/mol
Energy+ZPE= 461.2 kJ/mol ZPE= 0.0330754
CONNECTIONS:
o EQ4 o EQ8
[ TS46 ] Animation C1 ENERGY= 470.5 kJ/mol
Energy+ZPE= 461.3 kJ/mol ZPE= 0.0339539
CONNECTIONS:
o EQ4 o EQ10
[ TS47 ] Animation C1 ENERGY= 726.3 kJ/mol
Energy+ZPE= 710.1 kJ/mol ZPE= 0.0313153
CONNECTIONS:
o EQ4 o EQ11
[ TS48 ] Animation C1 ENERGY= 440.5 kJ/mol
Energy+ZPE= 431.8 kJ/mol ZPE= 0.0341725
CONNECTIONS:
o EQ4 o EQ12
[ TS49 ] Animation C1 ENERGY= 452.8 kJ/mol
Energy+ZPE= 439.7 kJ/mol ZPE= 0.0324679
CONNECTIONS:
o EQ4 o EQ12
[ TS50 ] Animation Cs ENERGY= 426.2 kJ/mol
Energy+ZPE= 418.4 kJ/mol ZPE= 0.0345090
CONNECTIONS:
o EQ4 o EQ18
[ TS51 ] Animation C1 ENERGY= 456.1 kJ/mol
Energy+ZPE= 445.1 kJ/mol ZPE= 0.0332954
CONNECTIONS:
o EQ4 o EQ20
[ TS52 ] Animation C1 ENERGY= 528.3 kJ/mol
Energy+ZPE= 522.0 kJ/mol ZPE= 0.0350645
CONNECTIONS:
o EQ4 o EQ25
[ TS53 ] Animation C1 ENERGY= 669.3 kJ/mol
Energy+ZPE= 655.2 kJ/mol ZPE= 0.0320910
CONNECTIONS:
o EQ4 o EQ30
[ TS54 ] Animation C1 ENERGY= 676.4 kJ/mol
Energy+ZPE= 662.0 kJ/mol ZPE= 0.0319905
CONNECTIONS:
o EQ4 o EQ31
[ TS55 ] Animation Cs ENERGY= 467.4 kJ/mol
Energy+ZPE= 448.9 kJ/mol ZPE= 0.0304178
CONNECTIONS:
o EQ4 o DDC7
[ TS56 ] Animation C1 ENERGY= 228.0 kJ/mol
Energy+ZPE= 220.3 kJ/mol ZPE= 0.0345200
CONNECTIONS:
o EQ5 o EQ7
[ TS57 ] Animation C1 ENERGY= 613.0 kJ/mol
Energy+ZPE= 598.3 kJ/mol ZPE= 0.0318877
CONNECTIONS:
o EQ5 o EQ15
[ TS58 ] Animation C1 ENERGY= 565.1 kJ/mol
Energy+ZPE= 544.0 kJ/mol ZPE= 0.0294167
CONNECTIONS:
o EQ6 o EQ7
[ TS59 ] Animation C1 ENERGY= 728.5 kJ/mol
Energy+ZPE= 711.9 kJ/mol ZPE= 0.0311484
CONNECTIONS:
o EQ6 o EQ8
[ TS60 ] Animation C1 ENERGY= 439.3 kJ/mol
Energy+ZPE= 427.6 kJ/mol ZPE= 0.0330245
CONNECTIONS:
o EQ6 o EQ10
[ TS61 ] Animation C1 ENERGY= 441.3 kJ/mol
Energy+ZPE= 434.3 kJ/mol ZPE= 0.0348021
CONNECTIONS:
o EQ6 o EQ10
[ TS62 ] Animation C1 ENERGY= 573.0 kJ/mol
Energy+ZPE= 561.2 kJ/mol ZPE= 0.0329786
CONNECTIONS:
o EQ6 o EQ10
[ TS63 ] Animation C1 ENERGY= 576.6 kJ/mol
Energy+ZPE= 564.0 kJ/mol ZPE= 0.0326614
CONNECTIONS:
o EQ6 o EQ10
[ TS64 ] Animation Cs ENERGY= 488.4 kJ/mol
Energy+ZPE= 476.0 kJ/mol ZPE= 0.0327318
CONNECTIONS:
o EQ6 o EQ11
[ TS65 ] Animation C1 ENERGY= 490.0 kJ/mol
Energy+ZPE= 478.3 kJ/mol ZPE= 0.0330049
CONNECTIONS:
o EQ6 o EQ12
[ TS66 ] Animation C1 ENERGY= 451.5 kJ/mol
Energy+ZPE= 442.2 kJ/mol ZPE= 0.0339129
CONNECTIONS:
o EQ6 o EQ18
[ TS67 ] Animation Cs ENERGY= 445.0 kJ/mol
Energy+ZPE= 434.8 kJ/mol ZPE= 0.0335875
CONNECTIONS:
o EQ6 o EQ20
[ TS68 ] Animation C1 ENERGY= 489.9 kJ/mol
Energy+ZPE= 485.3 kJ/mol ZPE= 0.0357012
CONNECTIONS:
o EQ6 o EQ24
[ TS69 ] Animation C1 ENERGY= 661.3 kJ/mol
Energy+ZPE= 648.2 kJ/mol ZPE= 0.0324753
CONNECTIONS:
o EQ6 o EQ30
[ TS70 ] Animation C1 ENERGY= 676.9 kJ/mol
Energy+ZPE= 662.6 kJ/mol ZPE= 0.0320337
CONNECTIONS:
o EQ6 o EQ31
[ TS71 ] Animation C1 ENERGY= 279.6 kJ/mol
Energy+ZPE= 275.9 kJ/mol ZPE= 0.0360480
CONNECTIONS:
o EQ7 o EQ13
[ TS72 ] Animation C1 ENERGY= 688.7 kJ/mol
Energy+ZPE= 668.8 kJ/mol ZPE= 0.0298900
CONNECTIONS:
o EQ7 o EQ15
[ TS73 ] Animation Cs ENERGY= 544.9 kJ/mol
Energy+ZPE= 533.3 kJ/mol ZPE= 0.0330317
CONNECTIONS:
o EQ7 o EQ16
[ TS74 ] Animation C1 ENERGY= 397.7 kJ/mol
Energy+ZPE= 395.3 kJ/mol ZPE= 0.0365432
CONNECTIONS:
o EQ8 o EQ8
[ TS75 ] Animation Cs ENERGY= 675.6 kJ/mol
Energy+ZPE= 660.0 kJ/mol ZPE= 0.0315290
CONNECTIONS:
o EQ8 o EQ10
[ TS76 ] Animation C1 ENERGY= 288.0 kJ/mol
Energy+ZPE= 283.9 kJ/mol ZPE= 0.0359111
CONNECTIONS:
o EQ8 o EQ11
[ TS77 ] Animation C1 ENERGY= 569.5 kJ/mol
Energy+ZPE= 549.5 kJ/mol ZPE= 0.0298497
CONNECTIONS:
o EQ8 o EQ12
[ TS78 ] Animation C1 ENERGY= 581.1 kJ/mol
Energy+ZPE= 572.0 kJ/mol ZPE= 0.0340058
CONNECTIONS:
o EQ8 o EQ12
[ TS79 ] Animation C1 ENERGY= 720.7 kJ/mol
Energy+ZPE= 703.2 kJ/mol ZPE= 0.0308202
CONNECTIONS:
o EQ8 o EQ21
[ TS80 ] Animation C1 ENERGY= 685.2 kJ/mol
Energy+ZPE= 675.9 kJ/mol ZPE= 0.0339385
CONNECTIONS:
o EQ8 o EQ30
[ TS81 ] Animation C1 ENERGY= 710.2 kJ/mol
Energy+ZPE= 699.2 kJ/mol ZPE= 0.0332770
CONNECTIONS:
o EQ8 o EQ30
[ TS82 ] Animation C1 ENERGY= 734.2 kJ/mol
Energy+ZPE= 722.4 kJ/mol ZPE= 0.0329871
CONNECTIONS:
o EQ8 o EQ31
[ TS83 ] Animation C1 ENERGY= 602.6 kJ/mol
Energy+ZPE= 582.0 kJ/mol ZPE= 0.0296221
CONNECTIONS:
o EQ8 o DDC8
[ TS84 ] Animation Cs ENERGY= 869.4 kJ/mol
Energy+ZPE= 840.6 kJ/mol ZPE= 0.0265162
CONNECTIONS:
o EQ9 o EQ33
[ TS85 ] Animation Cs ENERGY= 284.8 kJ/mol
Energy+ZPE= 274.6 kJ/mol ZPE= 0.0335905
CONNECTIONS:
o EQ9 o DDC9
[ TS86 ] Animation Cs ENERGY= 441.6 kJ/mol
Energy+ZPE= 433.5 kJ/mol ZPE= 0.0343953
CONNECTIONS:
o EQ9 o DDC10
[ TS87 ] Animation C1 ENERGY= 563.9 kJ/mol
Energy+ZPE= 545.0 kJ/mol ZPE= 0.0302688
CONNECTIONS:
o EQ10 o EQ11
[ TS88 ] Animation Cs ENERGY= 320.5 kJ/mol
Energy+ZPE= 313.0 kJ/mol ZPE= 0.0346132
CONNECTIONS:
o EQ10 o EQ12
[ TS89 ] Animation Cs ENERGY= 322.9 kJ/mol
Energy+ZPE= 315.2 kJ/mol ZPE= 0.0345316
CONNECTIONS:
o EQ10 o EQ12
[ TS90 ] Animation C1 ENERGY= 346.5 kJ/mol
Energy+ZPE= 334.8 kJ/mol ZPE= 0.0330236
CONNECTIONS:
o EQ10 o EQ12
[ TS91 ] Animation Cs ENERGY= 420.2 kJ/mol
Energy+ZPE= 409.2 kJ/mol ZPE= 0.0332693
CONNECTIONS:
o EQ10 o EQ18
[ TS92 ] Animation Cs ENERGY= 868.8 kJ/mol
Energy+ZPE= 842.3 kJ/mol ZPE= 0.0273668
CONNECTIONS:
o EQ10 o EQ33
[ TS93 ] Animation C1 ENERGY= 870.8 kJ/mol
Energy+ZPE= 838.9 kJ/mol ZPE= 0.0253300
CONNECTIONS:
o EQ10 o EQ33
[ TS94 ] Animation C1 ENERGY= 624.9 kJ/mol
Energy+ZPE= 602.7 kJ/mol ZPE= 0.0290176
CONNECTIONS:
o EQ10 o DDC11
[ TS95 ] Animation Cs ENERGY= 697.2 kJ/mol
Energy+ZPE= 677.7 kJ/mol ZPE= 0.0300425
CONNECTIONS:
o EQ11 o EQ12
[ TS96 ] Animation C1 ENERGY= 684.4 kJ/mol
Energy+ZPE= 673.4 kJ/mol ZPE= 0.0332669
CONNECTIONS:
o EQ11 o EQ31
[ TS97 ] Animation Cs ENERGY= 441.1 kJ/mol
Energy+ZPE= 427.1 kJ/mol ZPE= 0.0321456
CONNECTIONS:
o EQ12 o EQ20
[ TS98 ] Animation Cs ENERGY= 456.8 kJ/mol
Energy+ZPE= 433.5 kJ/mol ZPE= 0.0285852
CONNECTIONS:
o EQ12 o DDC12
[ TS99 ] Animation Cs ENERGY= 462.9 kJ/mol
Energy+ZPE= 440.0 kJ/mol ZPE= 0.0287384
CONNECTIONS:
o EQ12 o DDC13
[ TS100 ] Animation Cs ENERGY= 562.8 kJ/mol
Energy+ZPE= 534.7 kJ/mol ZPE= 0.0267649
CONNECTIONS:
o EQ12 o DDC14
[ TS101 ] Animation C1 ENERGY= 903.7 kJ/mol
Energy+ZPE= 888.7 kJ/mol ZPE= 0.0317651
CONNECTIONS:
o EQ12 o DDC15
[ TS102 ] Animation Cs ENERGY= 316.6 kJ/mol
Energy+ZPE= 311.6 kJ/mol ZPE= 0.0355675
CONNECTIONS:
o EQ13 o EQ13
[ TS103 ] Animation C1 ENERGY= 573.8 kJ/mol
Energy+ZPE= 557.8 kJ/mol ZPE= 0.0313809
CONNECTIONS:
o EQ13 o EQ15
[ TS104 ] Animation C1 ENERGY= 572.5 kJ/mol
Energy+ZPE= 556.9 kJ/mol ZPE= 0.0315386
CONNECTIONS:
o EQ13 o EQ19
[ TS105 ] Animation C1 ENERGY= 589.5 kJ/mol
Energy+ZPE= 573.9 kJ/mol ZPE= 0.0315082
CONNECTIONS:
o EQ13 o EQ19
[ TS106 ] Animation C1 ENERGY= 522.9 kJ/mol
Energy+ZPE= 514.3 kJ/mol ZPE= 0.0341916
CONNECTIONS:
o EQ13 o EQ21
[ TS107 ] Animation C1 ENERGY= 469.4 kJ/mol
Energy+ZPE= 458.6 kJ/mol ZPE= 0.0333513
CONNECTIONS:
o EQ13 o EQ23
[ TS108 ] Animation C1 ENERGY= 618.1 kJ/mol
Energy+ZPE= 601.3 kJ/mol ZPE= 0.0310675
CONNECTIONS:
o EQ13 o EQ24
[ TS109 ] Animation C1 ENERGY= 404.9 kJ/mol
Energy+ZPE= 392.7 kJ/mol ZPE= 0.0328035
CONNECTIONS:
o EQ13 o DDC16
[ TS110 ] Animation Cs ENERGY= 455.9 kJ/mol
Energy+ZPE= 449.2 kJ/mol ZPE= 0.0349303
CONNECTIONS:
o EQ14 o EQ21
[ TS111 ] Animation C1 ENERGY= 621.6 kJ/mol
Energy+ZPE= 608.1 kJ/mol ZPE= 0.0323185
CONNECTIONS:
o EQ14 o DDC17
[ TS112 ] Animation C1 ENERGY= 522.1 kJ/mol
Energy+ZPE= 516.0 kJ/mol ZPE= 0.0351458
CONNECTIONS:
o EQ15 o EQ15
[ TS113 ] Animation C1 ENERGY= 526.4 kJ/mol
Energy+ZPE= 519.5 kJ/mol ZPE= 0.0348266
CONNECTIONS:
o EQ15 o EQ22
[ TS114 ] Animation C1 ENERGY= 692.4 kJ/mol
Energy+ZPE= 672.6 kJ/mol ZPE= 0.0299266
CONNECTIONS:
o EQ15 o EQ30
[ TS115 ] Animation C1 ENERGY= 460.9 kJ/mol
Energy+ZPE= 447.0 kJ/mol ZPE= 0.0321825
CONNECTIONS:
o EQ16 o EQ17
[ TS116 ] Animation C1 ENERGY= 468.7 kJ/mol
Energy+ZPE= 454.7 kJ/mol ZPE= 0.0321391
CONNECTIONS:
o EQ16 o EQ23
[ TS117 ] Animation Cs ENERGY= 565.7 kJ/mol
Energy+ZPE= 545.8 kJ/mol ZPE= 0.0299055
CONNECTIONS:
o EQ16 o EQ28
[ TS118 ] Animation Cs ENERGY= 920.3 kJ/mol
Energy+ZPE= 893.1 kJ/mol ZPE= 0.0271045
CONNECTIONS:
o EQ16 o EQ34
[ TS119 ] Animation C1 ENERGY= 871.3 kJ/mol
Energy+ZPE= 857.2 kJ/mol ZPE= 0.0320965
CONNECTIONS:
o EQ16 o EQ35
[ TS120 ] Animation C1 ENERGY= 468.7 kJ/mol
Energy+ZPE= 455.4 kJ/mol ZPE= 0.0324041
CONNECTIONS:
o EQ17 o EQ23
[ TS121 ] Animation Cs ENERGY= 586.7 kJ/mol
Energy+ZPE= 564.6 kJ/mol ZPE= 0.0290494
CONNECTIONS:
o EQ17 o EQ29
[ TS122 ] Animation C1 ENERGY= 920.8 kJ/mol
Energy+ZPE= 893.2 kJ/mol ZPE= 0.0269682
CONNECTIONS:
o EQ17 o EQ32
[ TS123 ] Animation C1 ENERGY= 535.6 kJ/mol
Energy+ZPE= 519.5 kJ/mol ZPE= 0.0313480
CONNECTIONS:
o EQ17 o DDC18
[ TS124 ] Animation C1 ENERGY= 536.1 kJ/mol
Energy+ZPE= 520.0 kJ/mol ZPE= 0.0313226
CONNECTIONS:
o EQ17 o DDC19
[ TS125 ] Animation C1 ENERGY= 583.7 kJ/mol
Energy+ZPE= 561.5 kJ/mol ZPE= 0.0290199
CONNECTIONS:
o EQ17 o DDC20
[ TS126 ] Animation Cs ENERGY= 598.3 kJ/mol
Energy+ZPE= 579.1 kJ/mol ZPE= 0.0301407
CONNECTIONS:
o EQ17 o DDC21
[ TS127 ] Animation Cs ENERGY= 601.7 kJ/mol
Energy+ZPE= 582.1 kJ/mol ZPE= 0.0300175
CONNECTIONS:
o EQ17 o DDC22
[ TS128 ] Animation C1 ENERGY= 645.4 kJ/mol
Energy+ZPE= 624.5 kJ/mol ZPE= 0.0294891
CONNECTIONS:
o EQ17 o DDC23
[ TS129 ] Animation C1 ENERGY= 521.7 kJ/mol
Energy+ZPE= 505.6 kJ/mol ZPE= 0.0313509
CONNECTIONS:
o EQ18 o EQ20
[ TS130 ] Animation C2v ENERGY= 468.7 kJ/mol
Energy+ZPE= 462.0 kJ/mol ZPE= 0.0349329
CONNECTIONS:
o EQ19 o EQ19
[ TS131 ] Animation C1 ENERGY= 433.5 kJ/mol
Energy+ZPE= 426.7 kJ/mol ZPE= 0.0348776
CONNECTIONS:
o EQ19 o DDC24
[ TS132 ] Animation C1 ENERGY= 606.6 kJ/mol
Energy+ZPE= 590.1 kJ/mol ZPE= 0.0312024
CONNECTIONS:
o EQ19 o DDC25
[ TS133 ] Animation Cs ENERGY= 543.6 kJ/mol
Energy+ZPE= 529.7 kJ/mol ZPE= 0.0321859
CONNECTIONS:
o EQ21 o EQ21
[ TS134 ] Animation C1 ENERGY= 587.9 kJ/mol
Energy+ZPE= 575.1 kJ/mol ZPE= 0.0325774
CONNECTIONS:
o EQ21 o DDC26
[ TS135 ] Animation C1 ENERGY= 654.6 kJ/mol
Energy+ZPE= 639.5 kJ/mol ZPE= 0.0317180
CONNECTIONS:
o EQ21 o DDC27
[ TS136 ] Animation C2v ENERGY= 516.4 kJ/mol
Energy+ZPE= 508.7 kJ/mol ZPE= 0.0345406
CONNECTIONS:
o EQ22 o EQ22
[ TS137 ] Animation C2v ENERGY= 643.5 kJ/mol
Energy+ZPE= 633.2 kJ/mol ZPE= 0.0335514
CONNECTIONS:
o EQ22 o EQ22
[ TS138 ] Animation Cs ENERGY= 656.0 kJ/mol
Energy+ZPE= 636.9 kJ/mol ZPE= 0.0302050
CONNECTIONS:
o EQ22 o EQ28
[ TS139 ] Animation C1 ENERGY= 904.3 kJ/mol
Energy+ZPE= 880.0 kJ/mol ZPE= 0.0282154
CONNECTIONS:
o EQ22 o EQ32
[ TS140 ] Animation C1 ENERGY= 948.9 kJ/mol
Energy+ZPE= 923.8 kJ/mol ZPE= 0.0279118
CONNECTIONS:
o EQ22 o EQ34
[ TS141 ] Animation Cs ENERGY= 876.2 kJ/mol
Energy+ZPE= 846.0 kJ/mol ZPE= 0.0259675
CONNECTIONS:
o EQ22 o DDC28
[ TS142 ] Animation Cs ENERGY= 536.1 kJ/mol
Energy+ZPE= 528.5 kJ/mol ZPE= 0.0345674
CONNECTIONS:
o EQ24 o EQ25
[ TS143 ] Animation C1 ENERGY= 543.1 kJ/mol
Energy+ZPE= 532.7 kJ/mol ZPE= 0.0335261
CONNECTIONS:
o EQ26 o EQ27
[ TS144 ] Animation C1 ENERGY= 590.8 kJ/mol
Energy+ZPE= 574.0 kJ/mol ZPE= 0.0310655
CONNECTIONS:
o EQ28 o DDC29
[ TS145 ] Animation Cs ENERGY= 648.7 kJ/mol
Energy+ZPE= 634.1 kJ/mol ZPE= 0.0319124
CONNECTIONS:
o EQ28 o DDC30
[ TS146 ] Animation C1 ENERGY= 558.0 kJ/mol
Energy+ZPE= 544.3 kJ/mol ZPE= 0.0322677
CONNECTIONS:
o EQ29 o DDC31
[ TS147 ] Animation Cs ENERGY= 756.5 kJ/mol
Energy+ZPE= 727.3 kJ/mol ZPE= 0.0263649
CONNECTIONS:
o EQ29 o DDC32
[ TS148 ] Animation C1 ENERGY= 855.0 kJ/mol
Energy+ZPE= 843.8 kJ/mol ZPE= 0.0332181
CONNECTIONS:
o EQ30 o EQ32
[ TS149 ] Animation C1 ENERGY= 885.3 kJ/mol
Energy+ZPE= 871.3 kJ/mol ZPE= 0.0321428
CONNECTIONS:
o EQ31 o EQ34
[ TS150 ] Animation C1 ENERGY= 866.8 kJ/mol
Energy+ZPE= 835.8 kJ/mol ZPE= 0.0256729
CONNECTIONS:
o EQ31 o DDC33
[ TS151 ] Animation Cs ENERGY= 897.5 kJ/mol
Energy+ZPE= 884.3 kJ/mol ZPE= 0.0324578
CONNECTIONS:
o EQ32 o EQ32
[ TS152 ] Animation Cs ENERGY= 910.4 kJ/mol
Energy+ZPE= 894.9 kJ/mol ZPE= 0.0315602
CONNECTIONS:
o EQ32 o DDC34
[ TS153 ] Animation Cs ENERGY= 841.0 kJ/mol
Energy+ZPE= 813.7 kJ/mol ZPE= 0.0270840
CONNECTIONS:
o EQ33 o DDC35
[ TS154 ] Animation Cs ENERGY= 942.4 kJ/mol
Energy+ZPE= 926.4 kJ/mol ZPE= 0.0313746
CONNECTIONS:
o EQ34 o EQ34
[ TS155 ] Animation Cs ENERGY= 945.7 kJ/mol
Energy+ZPE= 928.0 kJ/mol ZPE= 0.0307408
CONNECTIONS:
o EQ34 o DDC36
[ TS156 ] Animation Cs ENERGY= 870.5 kJ/mol
Energy+ZPE= 851.4 kJ/mol ZPE= 0.0301986
CONNECTIONS:
o EQ35 o DDC37
[ TS157 ] Animation C1 ENERGY= 536.6 kJ/mol
Energy+ZPE= 520.7 kJ/mol ZPE= 0.0314067
CONNECTIONS:
o DDC39 o DDC38
[ TS158 ] Animation C1 ENERGY= 571.8 kJ/mol
Energy+ZPE= 558.3 kJ/mol ZPE= 0.0323203
CONNECTIONS:
o DDC41 o DDC40
[ TS159 ] Animation Cs ENERGY= 598.6 kJ/mol
Energy+ZPE= 580.8 kJ/mol ZPE= 0.0307014
CONNECTIONS:
o DDC43 o DDC42
[ TS160 ] Animation C1 ENERGY= 684.6 kJ/mol
Energy+ZPE= 668.1 kJ/mol ZPE= 0.0311733
CONNECTIONS:
o DDC45 o DDC44
[ DDC0 ]
Cs ENERGY= 234.2 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS10 o EQ0
[ DDC1 ]
Cs ENERGY= 85.9 kJ/mol
FRAGMENTS:
HCO HC2
CONNECTIONS:
o TS30 o EQ1
[ DDC2 ]
Cs ENERGY= 56.5 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS31 o EQ1
[ DDC3 ]
Cs ENERGY= 70.0 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS32 o EQ1
[ DDC4 ]
Cs ENERGY= 235.3 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS33 o EQ1
[ DDC5 ]
Cs ENERGY= 55.1 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS38 o EQ2
[ DDC6 ]
Cs ENERGY= 54.1 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS42 o EQ3
[ DDC7 ]
Cs ENERGY= 80.9 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS55 o EQ4
[ DDC8 ]
C1 ENERGY= 509.9 kJ/mol
FRAGMENTS:
C3 H2O
CONNECTIONS:
o TS83 o EQ8
[ DDC9 ]
Cs ENERGY= 225.8 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS85 o EQ9
[ DDC10 ]
Cs ENERGY= 232.7 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS86 o EQ9
[ DDC11 ]
C1 ENERGY= 519.5 kJ/mol
FRAGMENTS:
C3 H2O
CONNECTIONS:
o TS94 o EQ10
[ DDC12 ]
Cs ENERGY= 238.1 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS98 o EQ12
[ DDC13 ]
Cs ENERGY= 64.9 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS99 o EQ12
[ DDC14 ]
Cs ENERGY= 262.4 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS100 o EQ12
[ DDC15 ]
C1 ENERGY= 902.5 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o TS101 o EQ12
[ DDC16 ]
C1 ENERGY= 69.2 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS109 o EQ13
[ DDC17 ]
C1 ENERGY= 536.1 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS111 o EQ14
[ DDC18 ]
C1 ENERGY= 535.4 kJ/mol
FRAGMENTS:
HC2 HCO
CONNECTIONS:
o TS123 o EQ17
[ DDC19 ]
C1 ENERGY= 265.4 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS124 o EQ17
[ DDC20 ]
C1 ENERGY= 535.9 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS125 o EQ17
[ DDC21 ]
Cs ENERGY= 240.9 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS126 o EQ17
[ DDC22 ]
Cs ENERGY= 186.6 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS127 o EQ17
[ DDC23 ]
C1 ENERGY= 84.0 kJ/mol
FRAGMENTS:
CO H2C2
CONNECTIONS:
o TS128 o EQ17
[ DDC24 ]
C1 ENERGY= 241.4 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS131 o EQ19
[ DDC25 ]
C1 ENERGY= 248.4 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS132 o EQ19
[ DDC26 ]
C1 ENERGY= 129.2 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS134 o EQ21
[ DDC27 ]
C1 ENERGY= 535.7 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS135 o EQ21
[ DDC28 ]
Cs ENERGY= 718.1 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS141 o EQ22
[ DDC29 ]
C1 ENERGY= 581.3 kJ/mol
FRAGMENTS:
HCO HC2
CONNECTIONS:
o TS144 o EQ28
[ DDC30 ]
Cs ENERGY= 539.1 kJ/mol
FRAGMENTS:
HC2 HCO
CONNECTIONS:
o TS145 o EQ28
[ DDC31 ]
C1 ENERGY= 535.9 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS146 o EQ29
[ DDC32 ]
Cs ENERGY= 669.4 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS147 o EQ29
[ DDC33 ]
C1 ENERGY= 647.2 kJ/mol
FRAGMENTS:
C3O H H
CONNECTIONS:
o TS150 o EQ31
[ DDC34 ]
Cs ENERGY= 671.7 kJ/mol
FRAGMENTS:
H2CO C2
CONNECTIONS:
o TS152 o EQ32
[ DDC35 ]
Cs ENERGY= 142.1 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS153 o EQ33
[ DDC36 ]
Cs ENERGY= 655.2 kJ/mol
FRAGMENTS:
H2CO C2
CONNECTIONS:
o TS155 o EQ34
[ DDC37 ]
Cs ENERGY= 109.2 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS156 o EQ35
[ DDC38 ]
C1 ENERGY= 128.6 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o TS157 o DDC39
[ DDC39 ]
C1 ENERGY= 535.9 kJ/mol
FRAGMENTS:
HC2 HCO
CONNECTIONS:
o TS157 o DDC38
[ DDC40 ]
C1 ENERGY= 130.1 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS158 o DDC41
[ DDC41 ]
C1 ENERGY= 118.8 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS158 o DDC40
[ DDC42 ]
C1 ENERGY= 587.9 kJ/mol
FRAGMENTS:
HC2 HCO
CONNECTIONS:
o TS159 o DDC43
[ DDC43 ]
C1 ENERGY= 588.7 kJ/mol
FRAGMENTS:
HC2 HCO
CONNECTIONS:
o TS159 o DDC42
[ DDC44 ]
C1 ENERGY= 535.7 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS160 o DDC45
[ DDC45 ]
C1 ENERGY= 137.7 kJ/mol
FRAGMENTS:
H2C3O
CONNECTIONS:
o TS160 o DDC44
[ UDC0 ]
C1 ENERGY= 220.6 kJ/mol
FRAGMENTS:
H2C2 CO
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 441.8 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 441.9 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ0 o
[ UDC3 ]
Cs ENERGY= 887.3 kJ/mol
FRAGMENTS:
H2C3 O
CONNECTIONS:
o EQ0 o
[ UDC4 ]
Cs ENERGY= 447.7 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ1 o
[ UDC5 ]
Cs ENERGY= 643.9 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ1 o
[ UDC6 ]
Cs ENERGY= 532.1 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ2 o
[ UDC7 ]
C2v ENERGY= 804.8 kJ/mol
FRAGMENTS:
H2C3 O
CONNECTIONS:
o EQ2 o
[ UDC8 ]
Cs ENERGY= 567.5 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ4 o
[ UDC9 ]
Cs ENERGY= 709.4 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ4 o
[ UDC10 ]
Cs ENERGY= 640.2 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ5 o
[ UDC11 ]
C1 ENERGY= 1014.2 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ5 o
[ UDC12 ]
Cs ENERGY= 585.9 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ6 o
[ UDC13 ]
Cs ENERGY= 724.2 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ6 o
[ UDC14 ]
Cs ENERGY= 611.7 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ7 o
[ UDC15 ]
Cs ENERGY= 706.7 kJ/mol
FRAGMENTS:
HC3 HO
CONNECTIONS:
o EQ8 o
[ UDC16 ]
Cs ENERGY= 714.0 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ8 o
[ UDC17 ]
Cs ENERGY= 1079.3 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ8 o
[ UDC18 ]
Cs ENERGY= 725.5 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ9 o
[ UDC19 ]
Cs ENERGY= 700.6 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ11 o
[ UDC20 ]
Cs ENERGY= 722.0 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ11 o
[ UDC21 ]
Cs ENERGY= 911.1 kJ/mol
FRAGMENTS:
H2CO C2
CONNECTIONS:
o EQ11 o
[ UDC22 ]
Cs ENERGY= 1088.9 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ11 o
[ UDC23 ]
Cs ENERGY= 518.2 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ12 o
[ UDC24 ]
Cs ENERGY= 799.1 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ12 o
[ UDC25 ]
C1 ENERGY= 867.3 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ15 o
[ UDC26 ]
Cs ENERGY= 968.5 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ15 o
[ UDC27 ]
Cs ENERGY= 785.7 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ16 o
[ UDC28 ]
Cs ENERGY= 1017.0 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ16 o
[ UDC29 ]
Cs ENERGY= 779.9 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ17 o
[ UDC30 ]
Cs ENERGY= 1016.1 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ17 o
[ UDC31 ]
C1 ENERGY= 814.7 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ19 o
[ UDC32 ]
Cs ENERGY= 688.0 kJ/mol
FRAGMENTS:
C2 H2CO
CONNECTIONS:
o EQ22 o
[ UDC33 ]
Cs ENERGY= 1024.3 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ22 o
[ UDC34 ]
Cs ENERGY= 1287.9 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ28 o
[ UDC35 ]
C1 ENERGY= 1300.1 kJ/mol
FRAGMENTS:
H2C2O C
CONNECTIONS:
o EQ29 o
[ UDC36 ]
C1 ENERGY= 1084.1 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ30 o
[ UDC37 ]
Cs ENERGY= 1087.5 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ32 o
[ UDC38 ]
Cs ENERGY= 861.3 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ33 o
[ UDC39 ]
Cs ENERGY= 1053.6 kJ/mol
FRAGMENTS:
HC3O H
CONNECTIONS:
o EQ34 o
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