Reaction Routes of
H5CNO
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ21 TS136
C1 ENERGY= 0.0 kJ/mol ( -171.0692246 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0699057
CONNECTIONS:
o TS0 ( 10.5) o EQ0
o TS1 ( 5.5) o EQ1
o TS2 ( 17.6) o EQ2
o TS3 ( 23.5) o EQ2
o TS4 ( 29.2) o EQ2
o TS5 (265.6) o DDC0
o TS6 (336.1) o DDC1
o TS7 (349.5) o DDC2
o TS8 (469.9) o DDC3
o TS9 (471.8) o DDC4
o UDC0 o
Cs ENERGY= 2.3 kJ/mol ( -171.0683391 Hartree)
Energy+ZPE= 1.6 kJ/mol ZPE= 0.0696469
CONNECTIONS:
o TS1 ( 5.5) o EQ0
o TS10 ( 30.5) o EQ3
o TS11 (263.2) o EQ8
o TS12 (245.9) o DDC5
o TS13 (470.3) o DDC6
o UDC1 o
C1 ENERGY= 3.7 kJ/mol ( -171.0678252 Hartree)
Energy+ZPE= 3.6 kJ/mol ZPE= 0.0698508
CONNECTIONS:
o TS2 ( 17.6) o EQ0
o TS3 ( 23.5) o EQ0
o TS4 ( 29.2) o EQ0
o TS14 ( 12.2) o EQ2
o TS15 ( 25.4) o EQ3
o TS16 ( 27.9) o EQ3
o TS17 (520.7) o EQ6
o TS18 (546.8) o EQ15
o TS19 (177.1) o DDC7
o TS20 (357.5) o DDC8
o TS21 (514.5) o DDC9
o UDC2 o
C1 ENERGY= 23.8 kJ/mol ( -171.0601569 Hartree)
Energy+ZPE= 21.8 kJ/mol ZPE= 0.0691361
CONNECTIONS:
o TS10 ( 30.5) o EQ1
o TS15 ( 25.4) o EQ2
o TS16 ( 27.9) o EQ2
o TS22 ( 27.8) o EQ3
o TS23 (319.1) o DDC10
o UDC3 o
C1 ENERGY= 132.9 kJ/mol ( -171.0185927 Hartree)
Energy+ZPE= 130.0 kJ/mol ZPE= 0.0688195
CONNECTIONS:
o TS24 (148.4) o EQ4
o TS25 (163.1) o EQ6
o TS26 (166.7) o EQ6
o TS27 (186.0) o EQ6
o TS28 (343.9) o EQ10
o TS29 (395.6) o EQ13
o TS30 (538.4) o EQ15
o TS31 (554.5) o EQ15
o TS32 (591.1) o EQ17
o TS33 (389.0) o DDC11
o TS34 (454.3) o DDC12
o TS35 (464.4) o DDC13
o TS36 (492.0) o DDC14
o TS37 (503.2) o DDC15
o TS38 (531.4) o DDC16
o UDC4 o
Cs ENERGY= 143.3 kJ/mol ( -171.0146447 Hartree)
Energy+ZPE= 139.9 kJ/mol ZPE= 0.0685984
CONNECTIONS:
o TS39 (152.4) o EQ5
o TS40 (168.1) o EQ7
o TS41 (196.5) o EQ7
o TS42 (482.2) o EQ10
o TS43 (432.0) o EQ15
o TS44 (550.3) o EQ18
o TS45 (452.8) o DDC17
o TS46 (503.9) o DDC18
o TS47 (518.0) o DDC19
o TS48 (541.7) o DDC20
C1 ENERGY= 149.4 kJ/mol ( -171.0123100 Hartree)
Energy+ZPE= 145.8 kJ/mol ZPE= 0.0685427
CONNECTIONS:
o TS17 (520.7) o EQ2
o TS25 (163.1) o EQ4
o TS26 (166.7) o EQ4
o TS27 (186.0) o EQ4
o TS49 (168.1) o EQ6
o TS50 (413.8) o EQ13
o TS51 (579.3) o EQ16
o TS52 (376.3) o DDC21
o TS53 (461.5) o DDC22
o TS54 (493.0) o DDC23
o TS55 (510.7) o DDC24
o TS56 (581.6) o DDC25
o UDC5 o
Cs ENERGY= 154.5 kJ/mol ( -171.0103830 Hartree)
Energy+ZPE= 151.2 kJ/mol ZPE= 0.0686364
CONNECTIONS:
o TS40 (168.1) o EQ5
o TS41 (196.5) o EQ5
o TS57 (168.7) o EQ7
o TS58 (551.5) o EQ7
o TS59 (455.2) o EQ15
o TS60 (474.1) o DDC26
o TS61 (528.7) o DDC27
o TS62 (534.8) o DDC28
o UDC6 o
C1 ENERGY= 187.8 kJ/mol ( -170.9976958 Hartree)
Energy+ZPE= 177.0 kJ/mol ZPE= 0.0657986
CONNECTIONS:
o TS11 (263.2) o EQ1
o TS63 (194.5) o EQ8
o TS64 (200.8) o EQ8
o TS65 (682.2) o EQ19
o TS66 (683.6) o EQ20
o TS67 (248.8) o DDC29
o TS68 (423.3) o DDC30
o UDC7 o
o UDC8 o
Cs ENERGY= 224.6 kJ/mol ( -170.9836963 Hartree)
Energy+ZPE= 212.8 kJ/mol ZPE= 0.0654125
CONNECTIONS:
o TS69 (230.1) o EQ9
o TS70 (345.5) o EQ11
o TS71 (256.3) o DDC31
o TS72 (337.4) o DDC32
o UDC9 o
Cs ENERGY= 228.6 kJ/mol ( -170.9821716 Hartree)
Energy+ZPE= 227.5 kJ/mol ZPE= 0.0694830
CONNECTIONS:
o TS28 (343.9) o EQ4
o TS42 (482.2) o EQ5
o TS73 (246.2) o EQ10
o TS74 (404.7) o DDC33
o TS75 (413.7) o DDC34
o TS76 (451.8) o DDC35
o TS77 (651.9) o DDC36
o TS78 (728.2) o DDC37
o UDC10 o
o UDC11 o
o UDC12 o
[ EQ11 ] C1 ENERGY= 250.4 kJ/mol ( -170.9738694 Hartree)
Energy+ZPE= 235.0 kJ/mol ZPE= 0.0640238
CONNECTIONS:
o TS70 (345.5) o EQ9
o TS79 (250.4) o EQ11
o TS80 (518.3) o DDC38
[ EQ12 ] C1 ENERGY= 250.4 kJ/mol ( -170.9738545 Hartree)
Energy+ZPE= 234.9 kJ/mol ZPE= 0.0639957
CONNECTIONS:
o TS81 (306.9) o DDC39
[ EQ13 ] Cs ENERGY= 388.1 kJ/mol ( -170.9214115 Hartree)
Energy+ZPE= 370.1 kJ/mol ZPE= 0.0630525
CONNECTIONS:
o TS29 (395.6) o EQ4
o TS50 (413.8) o EQ6
o TS82 (410.1) o EQ13
o TS83 (408.6) o EQ14
o TS84 (399.9) o DDC40
[ EQ14 ] Cs ENERGY= 407.7 kJ/mol ( -170.9139336 Hartree)
Energy+ZPE= 391.1 kJ/mol ZPE= 0.0635887
CONNECTIONS:
o TS83 (408.6) o EQ13
o TS85 (509.1) o DDC41
[ EQ15 ] C1 ENERGY= 419.3 kJ/mol ( -170.9095161 Hartree)
Energy+ZPE= 409.5 kJ/mol ZPE= 0.0661804
CONNECTIONS:
o TS18 (546.8) o EQ2
o TS30 (538.4) o EQ4
o TS31 (554.5) o EQ4
o TS43 (432.0) o EQ5
o TS59 (455.2) o EQ7
o TS86 (428.4) o EQ15
o TS87 (445.9) o EQ16
o TS88 (447.5) o EQ16
o TS89 (452.7) o EQ16
o TS90 (547.5) o EQ17
o TS91 (550.3) o DDC42
o TS92 (659.5) o DDC43
[ EQ16 ] C1 ENERGY= 438.1 kJ/mol ( -170.9023741 Hartree)
Energy+ZPE= 427.4 kJ/mol ZPE= 0.0658385
CONNECTIONS:
o TS51 (579.3) o EQ6
o TS87 (445.9) o EQ15
o TS88 (447.5) o EQ15
o TS89 (452.7) o EQ15
o TS93 (448.5) o EQ16
o TS94 (575.1) o EQ17
o TS95 (537.3) o DDC44
o TS96 (677.9) o DDC45
o UDC13 o
[ EQ17 ] C1 ENERGY= 511.6 kJ/mol ( -170.8743694 Hartree)
Energy+ZPE= 500.5 kJ/mol ZPE= 0.0656875
CONNECTIONS:
o TS32 (591.1) o EQ4
o TS90 (547.5) o EQ15
o TS94 (575.1) o EQ16
o TS97 (537.7) o EQ17
o TS98 (544.3) o EQ18
o TS99 (579.0) o EQ18
o TS100 (518.4) o DDC46
o TS101 (530.9) o DDC47
o TS102 (552.6) o DDC48
o UDC14 o
[ EQ18 ] C1 ENERGY= 540.1 kJ/mol ( -170.8634972 Hartree)
Energy+ZPE= 528.1 kJ/mol ZPE= 0.0653514
CONNECTIONS:
o TS44 (550.3) o EQ5
o TS98 (544.3) o EQ17
o TS99 (579.0) o EQ17
o TS103 (550.3) o DDC49
o TS104 (611.3) o DDC50
[ EQ19 ] C1 ENERGY= 639.0 kJ/mol ( -170.8258263 Hartree)
Energy+ZPE= 620.6 kJ/mol ZPE= 0.0629097
CONNECTIONS:
o TS65 (682.2) o EQ8
o TS105 (648.5) o EQ19
o TS106 (644.2) o EQ20
o TS107 (645.9) o EQ20
o TS108 (682.4) o EQ20
o TS109 (643.0) o DDC51
o TS110 (686.3) o DDC52
o TS111 (706.6) o DDC53
o TS112 (711.2) o DDC54
[ EQ20 ] C1 ENERGY= 642.0 kJ/mol ( -170.8246888 Hartree)
Energy+ZPE= 623.7 kJ/mol ZPE= 0.0629321
CONNECTIONS:
o TS66 (683.6) o EQ8
o TS106 (644.2) o EQ19
o TS107 (645.9) o EQ19
o TS108 (682.4) o EQ19
o TS113 (647.5) o DDC55
o TS114 (688.8) o DDC56
o TS115 (714.5) o DDC57
[ TS0 ] Animation Cs ENERGY= 10.5 kJ/mol
Energy+ZPE= 8.5 kJ/mol ZPE= 0.0691534
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation C1 ENERGY= 5.5 kJ/mol
Energy+ZPE= 3.7 kJ/mol ZPE= 0.0692368
CONNECTIONS:
o EQ0 o EQ1
[ TS2 ] Animation C1 ENERGY= 17.6 kJ/mol
Energy+ZPE= 13.7 kJ/mol ZPE= 0.0684142
CONNECTIONS:
o EQ0 o EQ2
[ TS3 ] Animation C1 ENERGY= 23.5 kJ/mol
Energy+ZPE= 21.5 kJ/mol ZPE= 0.0691426
CONNECTIONS:
o EQ0 o EQ2
[ TS4 ] Animation C1 ENERGY= 29.2 kJ/mol
Energy+ZPE= 26.6 kJ/mol ZPE= 0.0688992
CONNECTIONS:
o EQ0 o EQ2
[ TS5 ] Animation C1 ENERGY= 265.6 kJ/mol
Energy+ZPE= 245.6 kJ/mol ZPE= 0.0622831
CONNECTIONS:
o EQ0 o DDC0
[ TS6 ] Animation C1 ENERGY= 336.1 kJ/mol
Energy+ZPE= 314.8 kJ/mol ZPE= 0.0617977
CONNECTIONS:
o EQ0 o DDC1
[ TS7 ] Animation C1 ENERGY= 349.5 kJ/mol
Energy+ZPE= 326.7 kJ/mol ZPE= 0.0612174
CONNECTIONS:
o EQ0 o DDC2
[ TS8 ] Animation C1 ENERGY= 469.9 kJ/mol
Energy+ZPE= 449.3 kJ/mol ZPE= 0.0620508
CONNECTIONS:
o EQ0 o DDC3
[ TS9 ] Animation C1 ENERGY= 471.8 kJ/mol
Energy+ZPE= 439.5 kJ/mol ZPE= 0.0575961
CONNECTIONS:
o EQ0 o DDC4
[ TS10 ] Animation Cs ENERGY= 30.5 kJ/mol
Energy+ZPE= 24.5 kJ/mol ZPE= 0.0676350
CONNECTIONS:
o EQ1 o EQ3
[ TS11 ] Animation C1 ENERGY= 263.2 kJ/mol
Energy+ZPE= 243.2 kJ/mol ZPE= 0.0622972
CONNECTIONS:
o EQ1 o EQ8
[ TS12 ] Animation C1 ENERGY= 245.9 kJ/mol
Energy+ZPE= 225.5 kJ/mol ZPE= 0.0621232
CONNECTIONS:
o EQ1 o DDC5
[ TS13 ] Animation C1 ENERGY= 470.3 kJ/mol
Energy+ZPE= 432.0 kJ/mol ZPE= 0.0553280
CONNECTIONS:
o EQ1 o DDC6
[ TS14 ] Animation Cs ENERGY= 12.2 kJ/mol
Energy+ZPE= 9.6 kJ/mol ZPE= 0.0689186
CONNECTIONS:
o EQ2 o EQ2
[ TS15 ] Animation C1 ENERGY= 25.4 kJ/mol
Energy+ZPE= 22.3 kJ/mol ZPE= 0.0687205
CONNECTIONS:
o EQ2 o EQ3
[ TS16 ] Animation C1 ENERGY= 27.9 kJ/mol
Energy+ZPE= 24.4 kJ/mol ZPE= 0.0685640
CONNECTIONS:
o EQ2 o EQ3
[ TS17 ] Animation C1 ENERGY= 520.7 kJ/mol
Energy+ZPE= 493.4 kJ/mol ZPE= 0.0595205
CONNECTIONS:
o EQ2 o EQ6
[ TS18 ] Animation C1 ENERGY= 546.8 kJ/mol
Energy+ZPE= 523.5 kJ/mol ZPE= 0.0610420
CONNECTIONS:
o EQ2 o EQ15
[ TS19 ] Animation Cs ENERGY= 177.1 kJ/mol
Energy+ZPE= 160.8 kJ/mol ZPE= 0.0637035
CONNECTIONS:
o EQ2 o DDC7
[ TS20 ] Animation C1 ENERGY= 357.5 kJ/mol
Energy+ZPE= 328.9 kJ/mol ZPE= 0.0590189
CONNECTIONS:
o EQ2 o DDC8
[ TS21 ] Animation C1 ENERGY= 514.5 kJ/mol
Energy+ZPE= 479.9 kJ/mol ZPE= 0.0567421
CONNECTIONS:
o EQ2 o DDC9
[ TS22 ] Animation Cs ENERGY= 27.8 kJ/mol
Energy+ZPE= 24.2 kJ/mol ZPE= 0.0685257
CONNECTIONS:
o EQ3 o EQ3
[ TS23 ] Animation C1 ENERGY= 319.1 kJ/mol
Energy+ZPE= 289.5 kJ/mol ZPE= 0.0586200
CONNECTIONS:
o EQ3 o DDC10
[ TS24 ] Animation C1 ENERGY= 148.4 kJ/mol
Energy+ZPE= 144.1 kJ/mol ZPE= 0.0682671
CONNECTIONS:
o EQ4 o EQ4
[ TS25 ] Animation C1 ENERGY= 163.1 kJ/mol
Energy+ZPE= 157.9 kJ/mol ZPE= 0.0679201
CONNECTIONS:
o EQ4 o EQ6
[ TS26 ] Animation C1 ENERGY= 166.7 kJ/mol
Energy+ZPE= 161.1 kJ/mol ZPE= 0.0677903
CONNECTIONS:
o EQ4 o EQ6
[ TS27 ] Animation C1 ENERGY= 186.0 kJ/mol
Energy+ZPE= 178.9 kJ/mol ZPE= 0.0672089
CONNECTIONS:
o EQ4 o EQ6
[ TS28 ] Animation C1 ENERGY= 343.9 kJ/mol
Energy+ZPE= 329.7 kJ/mol ZPE= 0.0644920
CONNECTIONS:
o EQ4 o EQ10
[ TS29 ] Animation C1 ENERGY= 395.6 kJ/mol
Energy+ZPE= 371.2 kJ/mol ZPE= 0.0606060
CONNECTIONS:
o EQ4 o EQ13
[ TS30 ] Animation C1 ENERGY= 538.4 kJ/mol
Energy+ZPE= 520.0 kJ/mol ZPE= 0.0629129
CONNECTIONS:
o EQ4 o EQ15
[ TS31 ] Animation C1 ENERGY= 554.5 kJ/mol
Energy+ZPE= 539.1 kJ/mol ZPE= 0.0640309
CONNECTIONS:
o EQ4 o EQ15
[ TS32 ] Animation C1 ENERGY= 591.1 kJ/mol
Energy+ZPE= 565.0 kJ/mol ZPE= 0.0599552
CONNECTIONS:
o EQ4 o EQ17
[ TS33 ] Animation C1 ENERGY= 389.0 kJ/mol
Energy+ZPE= 364.8 kJ/mol ZPE= 0.0606776
CONNECTIONS:
o EQ4 o DDC11
[ TS34 ] Animation C1 ENERGY= 454.3 kJ/mol
Energy+ZPE= 428.5 kJ/mol ZPE= 0.0600613
CONNECTIONS:
o EQ4 o DDC12
[ TS35 ] Animation C1 ENERGY= 464.4 kJ/mol
Energy+ZPE= 444.9 kJ/mol ZPE= 0.0624754
CONNECTIONS:
o EQ4 o DDC13
[ TS36 ] Animation C1 ENERGY= 492.0 kJ/mol
Energy+ZPE= 460.8 kJ/mol ZPE= 0.0580299
CONNECTIONS:
o EQ4 o DDC14
[ TS37 ] Animation C1 ENERGY= 503.2 kJ/mol
Energy+ZPE= 470.8 kJ/mol ZPE= 0.0575658
CONNECTIONS:
o EQ4 o DDC15
[ TS38 ] Animation C1 ENERGY= 531.4 kJ/mol
Energy+ZPE= 510.8 kJ/mol ZPE= 0.0620650
CONNECTIONS:
o EQ4 o DDC16
[ TS39 ] Animation Cs ENERGY= 152.4 kJ/mol
Energy+ZPE= 148.1 kJ/mol ZPE= 0.0682564
CONNECTIONS:
o EQ5 o EQ5
[ TS40 ] Animation C1 ENERGY= 168.1 kJ/mol
Energy+ZPE= 163.3 kJ/mol ZPE= 0.0680852
CONNECTIONS:
o EQ5 o EQ7
[ TS41 ] Animation Cs ENERGY= 196.5 kJ/mol
Energy+ZPE= 189.3 kJ/mol ZPE= 0.0671641
CONNECTIONS:
o EQ5 o EQ7
[ TS42 ] Animation C1 ENERGY= 482.2 kJ/mol
Energy+ZPE= 470.6 kJ/mol ZPE= 0.0654737
CONNECTIONS:
o EQ5 o EQ10
[ TS43 ] Animation C1 ENERGY= 432.0 kJ/mol
Energy+ZPE= 414.3 kJ/mol ZPE= 0.0631642
CONNECTIONS:
o EQ5 o EQ15
[ TS44 ] Animation C1 ENERGY= 550.3 kJ/mol
Energy+ZPE= 530.3 kJ/mol ZPE= 0.0622704
CONNECTIONS:
o EQ5 o EQ18
[ TS45 ] Animation C1 ENERGY= 452.8 kJ/mol
Energy+ZPE= 425.7 kJ/mol ZPE= 0.0595950
CONNECTIONS:
o EQ5 o DDC17
[ TS46 ] Animation C1 ENERGY= 503.9 kJ/mol
Energy+ZPE= 469.3 kJ/mol ZPE= 0.0567358
CONNECTIONS:
o EQ5 o DDC18
[ TS47 ] Animation C1 ENERGY= 518.0 kJ/mol
Energy+ZPE= 486.2 kJ/mol ZPE= 0.0578014
CONNECTIONS:
o EQ5 o DDC19
[ TS48 ] Animation C1 ENERGY= 541.7 kJ/mol
Energy+ZPE= 521.0 kJ/mol ZPE= 0.0620393
CONNECTIONS:
o EQ5 o DDC20
[ TS49 ] Animation C1 ENERGY= 168.1 kJ/mol
Energy+ZPE= 162.9 kJ/mol ZPE= 0.0679331
CONNECTIONS:
o EQ6 o EQ6
[ TS50 ] Animation C1 ENERGY= 413.8 kJ/mol
Energy+ZPE= 388.1 kJ/mol ZPE= 0.0601217
CONNECTIONS:
o EQ6 o EQ13
[ TS51 ] Animation C1 ENERGY= 579.3 kJ/mol
Energy+ZPE= 562.7 kJ/mol ZPE= 0.0635975
CONNECTIONS:
o EQ6 o EQ16
[ TS52 ] Animation C1 ENERGY= 376.3 kJ/mol
Energy+ZPE= 351.4 kJ/mol ZPE= 0.0604336
CONNECTIONS:
o EQ6 o DDC21
[ TS53 ] Animation C1 ENERGY= 461.5 kJ/mol
Energy+ZPE= 435.7 kJ/mol ZPE= 0.0600722
CONNECTIONS:
o EQ6 o DDC22
[ TS54 ] Animation C1 ENERGY= 493.0 kJ/mol
Energy+ZPE= 461.5 kJ/mol ZPE= 0.0578915
CONNECTIONS:
o EQ6 o DDC23
[ TS55 ] Animation C1 ENERGY= 510.7 kJ/mol
Energy+ZPE= 477.1 kJ/mol ZPE= 0.0571069
CONNECTIONS:
o EQ6 o DDC24
[ TS56 ] Animation C1 ENERGY= 581.6 kJ/mol
Energy+ZPE= 548.4 kJ/mol ZPE= 0.0572769
CONNECTIONS:
o EQ6 o DDC25
[ TS57 ] Animation Cs ENERGY= 168.7 kJ/mol
Energy+ZPE= 163.9 kJ/mol ZPE= 0.0680894
CONNECTIONS:
o EQ7 o EQ7
[ TS58 ] Animation C1 ENERGY= 551.5 kJ/mol
Energy+ZPE= 523.9 kJ/mol ZPE= 0.0593991
CONNECTIONS:
o EQ7 o EQ7
[ TS59 ] Animation C1 ENERGY= 455.2 kJ/mol
Energy+ZPE= 436.0 kJ/mol ZPE= 0.0625785
CONNECTIONS:
o EQ7 o EQ15
[ TS60 ] Animation C1 ENERGY= 474.1 kJ/mol
Energy+ZPE= 447.3 kJ/mol ZPE= 0.0597004
CONNECTIONS:
o EQ7 o DDC26
[ TS61 ] Animation C1 ENERGY= 528.7 kJ/mol
Energy+ZPE= 497.3 kJ/mol ZPE= 0.0579476
CONNECTIONS:
o EQ7 o DDC27
[ TS62 ] Animation C1 ENERGY= 534.8 kJ/mol
Energy+ZPE= 502.2 kJ/mol ZPE= 0.0574856
CONNECTIONS:
o EQ7 o DDC28
[ TS63 ] Animation Cs ENERGY= 194.5 kJ/mol
Energy+ZPE= 180.9 kJ/mol ZPE= 0.0647418
CONNECTIONS:
o EQ8 o EQ8
[ TS64 ] Animation Cs ENERGY= 200.8 kJ/mol
Energy+ZPE= 187.8 kJ/mol ZPE= 0.0649628
CONNECTIONS:
o EQ8 o EQ8
[ TS65 ] Animation C1 ENERGY= 682.2 kJ/mol
Energy+ZPE= 654.1 kJ/mol ZPE= 0.0592166
CONNECTIONS:
o EQ8 o EQ19
[ TS66 ] Animation C1 ENERGY= 683.6 kJ/mol
Energy+ZPE= 655.5 kJ/mol ZPE= 0.0591966
CONNECTIONS:
o EQ8 o EQ20
[ TS67 ] Animation C1 ENERGY= 248.8 kJ/mol
Energy+ZPE= 224.8 kJ/mol ZPE= 0.0607583
CONNECTIONS:
o EQ8 o DDC29
[ TS68 ] Animation C1 ENERGY= 423.3 kJ/mol
Energy+ZPE= 403.2 kJ/mol ZPE= 0.0622317
CONNECTIONS:
o EQ8 o DDC30
[ TS69 ] Animation Cs ENERGY= 230.1 kJ/mol
Energy+ZPE= 216.6 kJ/mol ZPE= 0.0647566
CONNECTIONS:
o EQ9 o EQ9
[ TS70 ] Animation C1 ENERGY= 345.5 kJ/mol
Energy+ZPE= 318.7 kJ/mol ZPE= 0.0596843
CONNECTIONS:
o EQ9 o EQ11
[ TS71 ] Animation Cs ENERGY= 256.3 kJ/mol
Energy+ZPE= 233.4 kJ/mol ZPE= 0.0611748
CONNECTIONS:
o EQ9 o DDC31
[ TS72 ] Animation Cs ENERGY= 337.4 kJ/mol
Energy+ZPE= 314.8 kJ/mol ZPE= 0.0612819
CONNECTIONS:
o EQ9 o DDC32
[ TS73 ] Animation Cs ENERGY= 246.2 kJ/mol
Energy+ZPE= 242.9 kJ/mol ZPE= 0.0686575
CONNECTIONS:
o EQ10 o EQ10
[ TS74 ] Animation Cs ENERGY= 404.7 kJ/mol
Energy+ZPE= 388.5 kJ/mol ZPE= 0.0637468
CONNECTIONS:
o EQ10 o DDC33
[ TS75 ] Animation C1 ENERGY= 413.7 kJ/mol
Energy+ZPE= 391.2 kJ/mol ZPE= 0.0613486
CONNECTIONS:
o EQ10 o DDC34
[ TS76 ] Animation C1 ENERGY= 451.8 kJ/mol
Energy+ZPE= 424.8 kJ/mol ZPE= 0.0596255
CONNECTIONS:
o EQ10 o DDC35
[ TS77 ] Animation C1 ENERGY= 651.9 kJ/mol
Energy+ZPE= 622.3 kJ/mol ZPE= 0.0586374
CONNECTIONS:
o EQ10 o DDC36
[ TS78 ] Animation C1 ENERGY= 728.2 kJ/mol
Energy+ZPE= 687.2 kJ/mol ZPE= 0.0542940
CONNECTIONS:
o EQ10 o DDC37
[ TS79 ] Animation C1 ENERGY= 250.4 kJ/mol
Energy+ZPE= 234.8 kJ/mol ZPE= 0.0639478
CONNECTIONS:
o EQ11 o EQ11
[ TS80 ] Animation Cs ENERGY= 518.3 kJ/mol
Energy+ZPE= 479.2 kJ/mol ZPE= 0.0550129
CONNECTIONS:
o EQ11 o DDC38
[ TS81 ] Animation Cs ENERGY= 306.9 kJ/mol
Energy+ZPE= 278.2 kJ/mol ZPE= 0.0589836
CONNECTIONS:
o EQ12 o DDC39
[ TS82 ] Animation Cs ENERGY= 410.1 kJ/mol
Energy+ZPE= 389.6 kJ/mol ZPE= 0.0620790
CONNECTIONS:
o EQ13 o EQ13
[ TS83 ] Animation C1 ENERGY= 408.6 kJ/mol
Energy+ZPE= 390.5 kJ/mol ZPE= 0.0630122
CONNECTIONS:
o EQ13 o EQ14
[ TS84 ] Animation C1 ENERGY= 399.9 kJ/mol
Energy+ZPE= 370.1 kJ/mol ZPE= 0.0585499
CONNECTIONS:
o EQ13 o DDC40
[ TS85 ] Animation C1 ENERGY= 509.1 kJ/mol
Energy+ZPE= 479.3 kJ/mol ZPE= 0.0585579
CONNECTIONS:
o EQ14 o DDC41
[ TS86 ] Animation C1 ENERGY= 428.4 kJ/mol
Energy+ZPE= 416.9 kJ/mol ZPE= 0.0655235
CONNECTIONS:
o EQ15 o EQ15
[ TS87 ] Animation C1 ENERGY= 445.9 kJ/mol
Energy+ZPE= 433.8 kJ/mol ZPE= 0.0652948
CONNECTIONS:
o EQ15 o EQ16
[ TS88 ] Animation C1 ENERGY= 447.5 kJ/mol
Energy+ZPE= 435.7 kJ/mol ZPE= 0.0654115
CONNECTIONS:
o EQ15 o EQ16
[ TS89 ] Animation C1 ENERGY= 452.7 kJ/mol
Energy+ZPE= 438.4 kJ/mol ZPE= 0.0644575
CONNECTIONS:
o EQ15 o EQ16
[ TS90 ] Animation C1 ENERGY= 547.5 kJ/mol
Energy+ZPE= 525.6 kJ/mol ZPE= 0.0615655
CONNECTIONS:
o EQ15 o EQ17
[ TS91 ] Animation C1 ENERGY= 550.3 kJ/mol
Energy+ZPE= 525.5 kJ/mol ZPE= 0.0604683
CONNECTIONS:
o EQ15 o DDC42
[ TS92 ] Animation C1 ENERGY= 659.5 kJ/mol
Energy+ZPE= 623.4 kJ/mol ZPE= 0.0561643
CONNECTIONS:
o EQ15 o DDC43
[ TS93 ] Animation C1 ENERGY= 448.5 kJ/mol
Energy+ZPE= 436.0 kJ/mol ZPE= 0.0651466
CONNECTIONS:
o EQ16 o EQ16
[ TS94 ] Animation C1 ENERGY= 575.1 kJ/mol
Energy+ZPE= 551.4 kJ/mol ZPE= 0.0608743
CONNECTIONS:
o EQ16 o EQ17
[ TS95 ] Animation C1 ENERGY= 537.3 kJ/mol
Energy+ZPE= 512.1 kJ/mol ZPE= 0.0603254
CONNECTIONS:
o EQ16 o DDC44
[ TS96 ] Animation C1 ENERGY= 677.9 kJ/mol
Energy+ZPE= 639.7 kJ/mol ZPE= 0.0553751
CONNECTIONS:
o EQ16 o DDC45
[ TS97 ] Animation C1 ENERGY= 537.7 kJ/mol
Energy+ZPE= 522.3 kJ/mol ZPE= 0.0640310
CONNECTIONS:
o EQ17 o EQ17
[ TS98 ] Animation C1 ENERGY= 544.3 kJ/mol
Energy+ZPE= 530.2 kJ/mol ZPE= 0.0645290
CONNECTIONS:
o EQ17 o EQ18
[ TS99 ] Animation C1 ENERGY= 579.0 kJ/mol
Energy+ZPE= 563.7 kJ/mol ZPE= 0.0640731
CONNECTIONS:
o EQ17 o EQ18
[ TS100 ] Animation C1 ENERGY= 518.4 kJ/mol
Energy+ZPE= 504.9 kJ/mol ZPE= 0.0647787
CONNECTIONS:
o EQ17 o DDC46
[ TS101 ] Animation C1 ENERGY= 530.9 kJ/mol
Energy+ZPE= 517.9 kJ/mol ZPE= 0.0649533
CONNECTIONS:
o EQ17 o DDC47
[ TS102 ] Animation C1 ENERGY= 552.6 kJ/mol
Energy+ZPE= 537.7 kJ/mol ZPE= 0.0642454
CONNECTIONS:
o EQ17 o DDC48
[ TS103 ] Animation C1 ENERGY= 550.3 kJ/mol
Energy+ZPE= 535.2 kJ/mol ZPE= 0.0641720
CONNECTIONS:
o EQ18 o DDC49
[ TS104 ] Animation C1 ENERGY= 611.3 kJ/mol
Energy+ZPE= 586.9 kJ/mol ZPE= 0.0606026
CONNECTIONS:
o EQ18 o DDC50
[ TS105 ] Animation C1 ENERGY= 648.5 kJ/mol
Energy+ZPE= 626.4 kJ/mol ZPE= 0.0614988
CONNECTIONS:
o EQ19 o EQ19
[ TS106 ] Animation C1 ENERGY= 644.2 kJ/mol
Energy+ZPE= 624.3 kJ/mol ZPE= 0.0623235
CONNECTIONS:
o EQ19 o EQ20
[ TS107 ] Animation C1 ENERGY= 645.9 kJ/mol
Energy+ZPE= 625.6 kJ/mol ZPE= 0.0621625
CONNECTIONS:
o EQ19 o EQ20
[ TS108 ] Animation C1 ENERGY= 682.4 kJ/mol
Energy+ZPE= 658.0 kJ/mol ZPE= 0.0606188
CONNECTIONS:
o EQ19 o EQ20
[ TS109 ] Animation C1 ENERGY= 643.0 kJ/mol
Energy+ZPE= 618.7 kJ/mol ZPE= 0.0606515
CONNECTIONS:
o EQ19 o DDC51
[ TS110 ] Animation C1 ENERGY= 686.3 kJ/mol
Energy+ZPE= 657.5 kJ/mol ZPE= 0.0589369
CONNECTIONS:
o EQ19 o DDC52
[ TS111 ] Animation C1 ENERGY= 706.6 kJ/mol
Energy+ZPE= 667.1 kJ/mol ZPE= 0.0548652
CONNECTIONS:
o EQ19 o DDC53
[ TS112 ] Animation C1 ENERGY= 711.2 kJ/mol
Energy+ZPE= 673.2 kJ/mol ZPE= 0.0554240
CONNECTIONS:
o EQ19 o DDC54
[ TS113 ] Animation C1 ENERGY= 647.5 kJ/mol
Energy+ZPE= 618.1 kJ/mol ZPE= 0.0586992
CONNECTIONS:
o EQ20 o DDC55
[ TS114 ] Animation C1 ENERGY= 688.8 kJ/mol
Energy+ZPE= 659.7 kJ/mol ZPE= 0.0588067
CONNECTIONS:
o EQ20 o DDC56
[ TS115 ] Animation C1 ENERGY= 714.5 kJ/mol
Energy+ZPE= 676.3 kJ/mol ZPE= 0.0553478
CONNECTIONS:
o EQ20 o DDC57
[ TS116 ] Animation C1 ENERGY= 43.8 kJ/mol
Energy+ZPE= 26.5 kJ/mol ZPE= 0.0632985
CONNECTIONS:
o DDC59 o DDC58
[ TS117 ] Animation C1 ENERGY= 280.2 kJ/mol
Energy+ZPE= 264.2 kJ/mol ZPE= 0.0637971
CONNECTIONS:
o DDC61 o DDC60
[ TS118 ] Animation C1 ENERGY= 286.7 kJ/mol
Energy+ZPE= 267.6 kJ/mol ZPE= 0.0626384
CONNECTIONS:
o DDC63 o DDC62
[ TS119 ] Animation C1 ENERGY= 373.4 kJ/mol
Energy+ZPE= 355.1 kJ/mol ZPE= 0.0629405
CONNECTIONS:
o DDC65 o DDC64
[ TS120 ] Animation C1 ENERGY= 411.3 kJ/mol
Energy+ZPE= 386.5 kJ/mol ZPE= 0.0604666
CONNECTIONS:
o DDC67 o DDC66
[ TS121 ] Animation C1 ENERGY= 450.1 kJ/mol
Energy+ZPE= 423.3 kJ/mol ZPE= 0.0597144
CONNECTIONS:
o DDC69 o DDC68
[ TS122 ] Animation C1 ENERGY= 472.4 kJ/mol
Energy+ZPE= 434.3 kJ/mol ZPE= 0.0553930
CONNECTIONS:
o DDC71 o DDC70
[ TS123 ] Animation Cs ENERGY= 493.3 kJ/mol
Energy+ZPE= 459.7 kJ/mol ZPE= 0.0571229
CONNECTIONS:
o DDC73 o DDC72
[ TS124 ] Animation C1 ENERGY= 496.1 kJ/mol
Energy+ZPE= 450.5 kJ/mol ZPE= 0.0525322
CONNECTIONS:
o DDC75 o DDC74
[ TS125 ] Animation C1 ENERGY= 510.0 kJ/mol
Energy+ZPE= 468.6 kJ/mol ZPE= 0.0541563
CONNECTIONS:
o DDC77 o DDC76
[ TS126 ] Animation C1 ENERGY= 519.1 kJ/mol
Energy+ZPE= 492.8 kJ/mol ZPE= 0.0599048
CONNECTIONS:
o DDC79 o DDC78
[ TS127 ] Animation C1 ENERGY= 536.3 kJ/mol
Energy+ZPE= 513.8 kJ/mol ZPE= 0.0613479
CONNECTIONS:
o DDC81 o DDC80
[ TS128 ] Animation Cs ENERGY= 567.1 kJ/mol
Energy+ZPE= 544.5 kJ/mol ZPE= 0.0612905
CONNECTIONS:
o DDC83 o DDC82
[ TS129 ] Animation Cs ENERGY= 654.4 kJ/mol
Energy+ZPE= 634.4 kJ/mol ZPE= 0.0623059
CONNECTIONS:
o DDC85 o DDC84
[ TS130 ] Animation Cs ENERGY= 665.7 kJ/mol
Energy+ZPE= 644.1 kJ/mol ZPE= 0.0616925
CONNECTIONS:
o DDC87 o DDC86
[ TS131 ] Animation Cs ENERGY= 696.9 kJ/mol
Energy+ZPE= 656.6 kJ/mol ZPE= 0.0545696
CONNECTIONS:
o DDC89 o DDC88
[ TS132 ] Animation C1 ENERGY= 699.2 kJ/mol
Energy+ZPE= 663.0 kJ/mol ZPE= 0.0561179
CONNECTIONS:
o DDC91 o DDC90
[ TS133 ] Animation C1 ENERGY= 703.4 kJ/mol
Energy+ZPE= 671.9 kJ/mol ZPE= 0.0579127
CONNECTIONS:
o DDC93 o DDC92
[ TS134 ] Animation C1 ENERGY= 731.9 kJ/mol
Energy+ZPE= 688.2 kJ/mol ZPE= 0.0532715
CONNECTIONS:
o DDC95 o DDC94
[ TS135 ] Animation C1 ENERGY= 800.6 kJ/mol
Energy+ZPE= 768.5 kJ/mol ZPE= 0.0576642
CONNECTIONS:
o DDC97 o DDC96
[ DDC0 ]
C1 ENERGY= 204.9 kJ/mol
FRAGMENTS:
H4CN HO
CONNECTIONS:
o TS5 o EQ0
[ DDC1 ]
C1 ENERGY= 279.8 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS6 o EQ0
[ DDC2 ]
C1 ENERGY= 300.4 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS7 o EQ0
[ DDC3 ]
C1 ENERGY= 282.2 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS8 o EQ0
[ DDC4 ]
C1 ENERGY= 102.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS9 o EQ0
[ DDC5 ]
C1 ENERGY= 79.5 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS12 o EQ1
[ DDC6 ]
C1 ENERGY= 146.7 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS13 o EQ1
[ DDC7 ]
Cs ENERGY= 40.3 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS19 o EQ2
[ DDC8 ]
C1 ENERGY= 211.0 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS20 o EQ2
[ DDC9 ]
C1 ENERGY= 508.4 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS21 o EQ2
[ DDC10 ]
C1 ENERGY= 12.3 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS23 o EQ3
[ DDC11 ]
C1 ENERGY= 88.6 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS33 o EQ4
[ DDC12 ]
C1 ENERGY= 395.4 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS34 o EQ4
[ DDC13 ]
C1 ENERGY= 301.4 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS35 o EQ4
[ DDC14 ]
C1 ENERGY= 409.2 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS36 o EQ4
[ DDC15 ]
C1 ENERGY= 397.3 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS37 o EQ4
[ DDC16 ]
C1 ENERGY= 298.1 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS38 o EQ4
[ DDC17 ]
C1 ENERGY= 422.6 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS45 o EQ5
[ DDC18 ]
C1 ENERGY= 457.6 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS46 o EQ5
[ DDC19 ]
C1 ENERGY= 465.1 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS47 o EQ5
[ DDC20 ]
C1 ENERGY= 441.1 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS48 o EQ5
[ DDC21 ]
C1 ENERGY= 259.7 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS52 o EQ6
[ DDC22 ]
C1 ENERGY= 395.6 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS53 o EQ6
[ DDC23 ]
C1 ENERGY= 406.3 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS54 o EQ6
[ DDC24 ]
C1 ENERGY= 405.4 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS55 o EQ6
[ DDC25 ]
C1 ENERGY= 260.2 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS56 o EQ6
[ DDC26 ]
C1 ENERGY= 439.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS60 o EQ7
[ DDC27 ]
C1 ENERGY= 465.9 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS61 o EQ7
[ DDC28 ]
C1 ENERGY= 476.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS62 o EQ7
[ DDC29 ]
C1 ENERGY= 56.3 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS67 o EQ8
[ DDC30 ]
C1 ENERGY= 274.1 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS68 o EQ8
[ DDC31 ]
Cs ENERGY= 39.7 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS71 o EQ9
[ DDC32 ]
C1 ENERGY= 57.7 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS72 o EQ9
[ DDC33 ]
C1 ENERGY= 299.2 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS74 o EQ10
[ DDC34 ]
C1 ENERGY= 226.3 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS75 o EQ10
[ DDC35 ]
C1 ENERGY= 265.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS76 o EQ10
[ DDC36 ]
C1 ENERGY= 551.6 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS77 o EQ10
[ DDC37 ]
C1 ENERGY= 337.2 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS78 o EQ10
[ DDC38 ]
C1 ENERGY= 385.9 kJ/mol
FRAGMENTS:
CO H4N H
CONNECTIONS:
o TS80 o EQ11
[ DDC39 ]
Cs ENERGY= 109.1 kJ/mol
FRAGMENTS:
CO H3N H H
CONNECTIONS:
o TS81 o EQ12
[ DDC40 ]
C1 ENERGY= 73.3 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS84 o EQ13
[ DDC41 ]
C1 ENERGY= 252.2 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS85 o EQ14
[ DDC42 ]
C1 ENERGY= 317.3 kJ/mol
FRAGMENTS:
H4CO HN
CONNECTIONS:
o TS91 o EQ15
[ DDC43 ]
C1 ENERGY= 472.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS92 o EQ15
[ DDC44 ]
C1 ENERGY= 234.0 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS95 o EQ16
[ DDC45 ]
C1 ENERGY= 404.6 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS96 o EQ16
[ DDC46 ]
C1 ENERGY= 89.5 kJ/mol
FRAGMENTS:
H3CO H2N
CONNECTIONS:
o TS100 o EQ17
[ DDC47 ]
C1 ENERGY= 441.9 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS101 o EQ17
[ DDC48 ]
C1 ENERGY= 440.9 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS102 o EQ17
[ DDC49 ]
C1 ENERGY= 466.5 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS103 o EQ18
[ DDC50 ]
C1 ENERGY= 316.9 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS104 o EQ18
[ DDC51 ]
C1 ENERGY= 283.8 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS109 o EQ19
[ DDC52 ]
C1 ENERGY= 235.5 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS110 o EQ19
[ DDC53 ]
C1 ENERGY= 255.0 kJ/mol
FRAGMENTS:
HCN H2O H H
CONNECTIONS:
o TS111 o EQ19
[ DDC54 ]
C1 ENERGY= 243.4 kJ/mol
FRAGMENTS:
HCN H2O H H
CONNECTIONS:
o TS112 o EQ19
[ DDC55 ]
C1 ENERGY= 281.2 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS113 o EQ20
[ DDC56 ]
C1 ENERGY= 233.5 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS114 o EQ20
[ DDC57 ]
C1 ENERGY= 243.2 kJ/mol
FRAGMENTS:
HCN H2O H H
CONNECTIONS:
o TS115 o EQ20
[ DDC58 ]
C1 ENERGY= 43.1 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS116 o DDC59
[ DDC59 ]
C1 ENERGY= 43.1 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS116 o DDC58
[ DDC60 ]
C1 ENERGY= 279.4 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS117 o DDC61
[ DDC61 ]
C1 ENERGY= 279.9 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS117 o DDC60
[ DDC62 ]
C1 ENERGY= 286.0 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS118 o DDC63
[ DDC63 ]
C1 ENERGY= 286.5 kJ/mol
FRAGMENTS:
H2CO H3N
CONNECTIONS:
o TS118 o DDC62
[ DDC64 ]
C1 ENERGY= 281.4 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS119 o DDC65
[ DDC65 ]
C1 ENERGY= 247.4 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS119 o DDC64
[ DDC66 ]
C1 ENERGY= 191.6 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS120 o DDC67
[ DDC67 ]
C1 ENERGY= 390.8 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS120 o DDC66
[ DDC68 ]
C1 ENERGY= 273.2 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS121 o DDC69
[ DDC69 ]
C1 ENERGY= 32.8 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o TS121 o DDC68
[ DDC70 ]
C1 ENERGY= 161.4 kJ/mol
FRAGMENTS:
HCN H2O H H
CONNECTIONS:
o TS122 o DDC71
[ DDC71 ]
C1 ENERGY= 368.2 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS122 o DDC70
[ DDC72 ]
C1 ENERGY= 340.8 kJ/mol
FRAGMENTS:
HCO H4N
CONNECTIONS:
o TS123 o DDC73
[ DDC73 ]
C1 ENERGY= 75.3 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o TS123 o DDC72
[ DDC74 ]
C1 ENERGY= 184.5 kJ/mol
FRAGMENTS:
HCN H2O H H
CONNECTIONS:
o TS124 o DDC75
[ DDC75 ]
C1 ENERGY= 237.4 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS124 o DDC74
[ DDC76 ]
C1 ENERGY= 233.1 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS125 o DDC77
[ DDC77 ]
C1 ENERGY= 306.2 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS125 o DDC76
[ DDC78 ]
C1 ENERGY= 262.3 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS126 o DDC79
[ DDC79 ]
C1 ENERGY= 317.6 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS126 o DDC78
[ DDC80 ]
C1 ENERGY= 444.1 kJ/mol
FRAGMENTS:
H3C H2NO
CONNECTIONS:
o TS127 o DDC81
[ DDC81 ]
C1 ENERGY= 253.8 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS127 o DDC80
[ DDC82 ]
C1 ENERGY= 476.0 kJ/mol
FRAGMENTS:
H3C H2NO
CONNECTIONS:
o TS128 o DDC83
[ DDC83 ]
C1 ENERGY= 476.2 kJ/mol
FRAGMENTS:
H3C H2NO
CONNECTIONS:
o TS128 o DDC82
[ DDC84 ]
C1 ENERGY= 518.5 kJ/mol
FRAGMENTS:
H4CN HO
CONNECTIONS:
o TS129 o DDC85
[ DDC85 ]
C1 ENERGY= 519.6 kJ/mol
FRAGMENTS:
H4CN HO
CONNECTIONS:
o TS129 o DDC84
[ DDC86 ]
C1 ENERGY= 281.9 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS130 o DDC87
[ DDC87 ]
C1 ENERGY= 282.0 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS130 o DDC86
[ DDC88 ]
C1 ENERGY= 301.6 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o TS131 o DDC89
[ DDC89 ]
C1 ENERGY= 257.1 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS131 o DDC88
[ DDC90 ]
C1 ENERGY= 288.7 kJ/mol
FRAGMENTS:
H2CN H2O H
CONNECTIONS:
o TS132 o DDC91
[ DDC91 ]
C1 ENERGY= 666.9 kJ/mol
FRAGMENTS:
H3CN H2O
CONNECTIONS:
o TS132 o DDC90
[ DDC92 ]
C1 ENERGY= 282.0 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS133 o DDC93
[ DDC93 ]
C1 ENERGY= 320.4 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o TS133 o DDC92
[ DDC94 ]
C1 ENERGY= 220.7 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS134 o DDC95
[ DDC95 ]
C1 ENERGY= 218.0 kJ/mol
FRAGMENTS:
H4C HNO
CONNECTIONS:
o TS134 o DDC94
[ DDC96 ]
C1 ENERGY= 444.6 kJ/mol
FRAGMENTS:
H5CNO
CONNECTIONS:
o TS135 o DDC97
[ DDC97 ]
C1 ENERGY= 781.5 kJ/mol
FRAGMENTS:
H3CNO H H
CONNECTIONS:
o TS135 o DDC96
[ UDC0 ]
C1 ENERGY= 476.4 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 523.4 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ1 o
[ UDC2 ]
C1 ENERGY= 516.0 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ2 o
[ UDC3 ]
C1 ENERGY= 374.9 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ3 o
[ UDC4 ]
C1 ENERGY= 563.6 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ4 o
[ UDC5 ]
C1 ENERGY= 568.4 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ6 o
[ UDC6 ]
C1 ENERGY= 583.5 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ7 o
[ UDC7 ]
C1 ENERGY= 553.7 kJ/mol
FRAGMENTS:
H3CN HO H
CONNECTIONS:
o EQ8 o
[ UDC8 ]
C1 ENERGY= 603.8 kJ/mol
FRAGMENTS:
H3CN HO H
CONNECTIONS:
o EQ8 o
[ UDC9 ]
C1 ENERGY= 842.1 kJ/mol
FRAGMENTS:
HC H4N O
CONNECTIONS:
o EQ9 o
[ UDC10 ]
Cs ENERGY= 544.4 kJ/mol
FRAGMENTS:
H5CN O
CONNECTIONS:
o EQ10 o
[ UDC11 ]
Cs ENERGY= 689.7 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ10 o
[ UDC12 ]
C1 ENERGY= 744.6 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ10 o
[ UDC13 ]
C1 ENERGY= 653.4 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ16 o
[ UDC14 ]
C1 ENERGY= 949.8 kJ/mol
FRAGMENTS:
H4CNO H
CONNECTIONS:
o EQ17 o
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