Reaction Routes of
HCN3
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ19 TS77
Cs ENERGY= 0.0 kJ/mol ( -202.8591650 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0271086
CONNECTIONS:
o TS0 (464.8) o EQ0
o TS1 (118.5) o EQ1
o TS2 (215.0) o EQ1
o TS3 (343.3) o EQ1
o TS4 (464.7) o EQ2
o TS5 (317.9) o EQ3
o TS6 (337.8) o EQ3
o TS7 (252.8) o EQ4
o TS8 (370.4) o EQ10
o TS9 (342.5) o EQ12
o TS10 (436.3) o EQ14
o UDC0 o
o UDC1 o
o UDC2 o
Cs ENERGY= 17.6 kJ/mol ( -202.8524662 Hartree)
Energy+ZPE= 16.4 kJ/mol ZPE= 0.0266647
CONNECTIONS:
o TS1 (118.5) o EQ0
o TS2 (215.0) o EQ0
o TS3 (343.3) o EQ0
o TS11 (460.0) o EQ2
o TS12 (477.7) o EQ3
o TS13 (220.3) o EQ5
o TS14 (371.8) o EQ9
o TS15 (472.1) o EQ17
o UDC3 o
o UDC4 o
o UDC5 o
Cs ENERGY= 76.7 kJ/mol ( -202.8299569 Hartree)
Energy+ZPE= 76.0 kJ/mol ZPE= 0.0268330
CONNECTIONS:
o TS4 (464.7) o EQ0
o TS11 (460.0) o EQ1
o TS16 (172.7) o EQ2
o TS17 (193.0) o DDC0
o TS18 (193.7) o DDC1
o TS19 (444.5) o DDC2
o UDC6 o
o UDC7 o
Cs ENERGY= 123.8 kJ/mol ( -202.8120268 Hartree)
Energy+ZPE= 120.5 kJ/mol ZPE= 0.0258517
CONNECTIONS:
o TS5 (317.9) o EQ0
o TS6 (337.8) o EQ0
o TS12 (477.7) o EQ1
o TS20 (453.9) o EQ4
o TS21 (226.1) o EQ6
o TS22 (435.0) o EQ11
o TS23 (444.2) o EQ13
o TS24 (558.1) o EQ18
o TS25 (211.0) o DDC3
o TS26 (214.3) o DDC4
o TS27 (338.1) o DDC5
o UDC8 o
o UDC9 o
Cs ENERGY= 124.6 kJ/mol ( -202.8116908 Hartree)
Energy+ZPE= 122.4 kJ/mol ZPE= 0.0262786
CONNECTIONS:
o TS7 (252.8) o EQ0
o TS20 (453.9) o EQ3
o TS28 (277.9) o EQ5
o TS29 (359.3) o EQ5
o TS30 (415.5) o EQ6
o TS31 (562.9) o EQ6
o TS32 (279.8) o EQ9
o TS33 (333.4) o EQ11
o TS34 (552.7) o EQ15
o TS35 (539.6) o EQ18
o UDC10 o
o UDC11 o
o UDC12 o
Cs ENERGY= 134.0 kJ/mol ( -202.8081105 Hartree)
Energy+ZPE= 130.2 kJ/mol ZPE= 0.0256443
CONNECTIONS:
o TS13 (220.3) o EQ1
o TS28 (277.9) o EQ4
o TS29 (359.3) o EQ4
o TS36 (283.7) o EQ10
o TS37 (400.9) o EQ13
o TS38 (509.9) o EQ16
o TS39 (543.3) o EQ18
o TS40 (249.2) o DDC6
o TS41 (249.9) o DDC7
o TS42 (250.1) o DDC8
o TS43 (250.4) o DDC9
o TS44 (462.6) o DDC10
o UDC13 o
o UDC14 o
C1 ENERGY= 207.7 kJ/mol ( -202.7800715 Hartree)
Energy+ZPE= 199.6 kJ/mol ZPE= 0.0240392
CONNECTIONS:
o TS21 (226.1) o EQ3
o TS30 (415.5) o EQ4
o TS31 (562.9) o EQ4
o TS45 (208.4) o EQ6
o TS46 (438.3) o EQ12
o TS47 (224.2) o DDC11
o TS48 (224.8) o DDC12
o TS49 (490.1) o DDC13
Cs ENERGY= 231.8 kJ/mol ( -202.7708838 Hartree)
Energy+ZPE= 229.5 kJ/mol ZPE= 0.0262203
CONNECTIONS:
o TS50 (291.4) o EQ7
o TS51 (516.4) o EQ11
o TS52 (305.5) o DDC14
o TS53 (365.1) o DDC15
o TS54 (519.8) o DDC16
o TS55 (686.0) o DDC17
o UDC15 o
C3v ENERGY= 263.1 kJ/mol ( -202.7589429 Hartree)
Energy+ZPE= 259.0 kJ/mol ZPE= 0.0255629
CONNECTIONS:
o TS56 (462.0) o EQ15
o TS57 (458.3) o DDC18
o TS58 (503.6) o DDC19
o UDC16 o
Cs ENERGY= 268.9 kJ/mol ( -202.7567321 Hartree)
Energy+ZPE= 266.4 kJ/mol ZPE= 0.0261723
CONNECTIONS:
o TS14 (371.8) o EQ1
o TS32 (279.8) o EQ4
o TS59 (440.6) o EQ10
o TS60 (625.0) o DDC20
o UDC17 o
o UDC18 o
Cs ENERGY= 271.7 kJ/mol ( -202.7556643 Hartree)
Energy+ZPE= 268.9 kJ/mol ZPE= 0.0260536
CONNECTIONS:
o TS8 (370.4) o EQ0
o TS36 (283.7) o EQ5
o TS59 (440.6) o EQ9
o UDC19 o
o UDC20 o
[ EQ11 ] C1 ENERGY= 320.2 kJ/mol ( -202.7372029 Hartree)
Energy+ZPE= 316.4 kJ/mol ZPE= 0.0256697
CONNECTIONS:
o TS22 (435.0) o EQ3
o TS33 (333.4) o EQ4
o TS51 (516.4) o EQ7
o TS61 (360.4) o EQ11
o TS62 (411.1) o EQ13
o TS63 (582.2) o EQ18
o TS64 (338.1) o DDC21
[ EQ12 ] Cs ENERGY= 337.6 kJ/mol ( -202.7305702 Hartree)
Energy+ZPE= 333.1 kJ/mol ZPE= 0.0253942
CONNECTIONS:
o TS9 (342.5) o EQ0
o TS46 (438.3) o EQ6
o TS65 (488.0) o DDC22
[ EQ13 ] C1 ENERGY= 395.2 kJ/mol ( -202.7086479 Hartree)
Energy+ZPE= 389.4 kJ/mol ZPE= 0.0248989
CONNECTIONS:
o TS23 (444.2) o EQ3
o TS37 (400.9) o EQ5
o TS62 (411.1) o EQ11
o TS66 (403.7) o DDC23
[ EQ14 ] Cs ENERGY= 429.2 kJ/mol ( -202.6956908 Hartree)
Energy+ZPE= 423.5 kJ/mol ZPE= 0.0249198
CONNECTIONS:
o TS10 (436.3) o EQ0
o TS67 (486.7) o EQ16
o TS68 (557.2) o EQ17
o TS69 (592.8) o EQ17
o TS70 (707.7) o EQ18
[ EQ15 ] Cs ENERGY= 448.2 kJ/mol ( -202.6884478 Hartree)
Energy+ZPE= 439.9 kJ/mol ZPE= 0.0239540
CONNECTIONS:
o TS34 (552.7) o EQ4
o TS56 (462.0) o EQ8
o TS71 (507.0) o EQ16
o TS72 (470.3) o EQ17
[ EQ16 ] Cs ENERGY= 466.9 kJ/mol ( -202.6813303 Hartree)
Energy+ZPE= 458.2 kJ/mol ZPE= 0.0237817
CONNECTIONS:
o TS38 (509.9) o EQ5
o TS67 (486.7) o EQ14
o TS71 (507.0) o EQ15
o TS73 (549.8) o EQ16
[ EQ17 ] Cs ENERGY= 468.8 kJ/mol ( -202.6806118 Hartree)
Energy+ZPE= 461.7 kJ/mol ZPE= 0.0243930
CONNECTIONS:
o TS15 (472.1) o EQ1
o TS68 (557.2) o EQ14
o TS69 (592.8) o EQ14
o TS72 (470.3) o EQ15
[ EQ18 ] C1 ENERGY= 538.3 kJ/mol ( -202.6541348 Hartree)
Energy+ZPE= 528.9 kJ/mol ZPE= 0.0235302
CONNECTIONS:
o TS24 (558.1) o EQ3
o TS35 (539.6) o EQ4
o TS39 (543.3) o EQ5
o TS63 (582.2) o EQ11
o TS70 (707.7) o EQ14
o TS74 (587.8) o DDC24
[ TS0 ] Animation C2v ENERGY= 464.8 kJ/mol
Energy+ZPE= 433.7 kJ/mol ZPE= 0.0152788
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation Cs ENERGY= 118.5 kJ/mol
Energy+ZPE= 112.0 kJ/mol ZPE= 0.0246265
CONNECTIONS:
o EQ0 o EQ1
[ TS2 ] Animation Cs ENERGY= 215.0 kJ/mol
Energy+ZPE= 205.1 kJ/mol ZPE= 0.0233333
CONNECTIONS:
o EQ0 o EQ1
[ TS3 ] Animation C1 ENERGY= 343.3 kJ/mol
Energy+ZPE= 331.6 kJ/mol ZPE= 0.0226457
CONNECTIONS:
o EQ0 o EQ1
[ TS4 ] Animation C1 ENERGY= 464.7 kJ/mol
Energy+ZPE= 454.5 kJ/mol ZPE= 0.0232266
CONNECTIONS:
o EQ0 o EQ2
[ TS5 ] Animation C1 ENERGY= 317.9 kJ/mol
Energy+ZPE= 309.0 kJ/mol ZPE= 0.0237145
CONNECTIONS:
o EQ0 o EQ3
[ TS6 ] Animation Cs ENERGY= 337.8 kJ/mol
Energy+ZPE= 319.0 kJ/mol ZPE= 0.0199513
CONNECTIONS:
o EQ0 o EQ3
[ TS7 ] Animation C1 ENERGY= 252.8 kJ/mol
Energy+ZPE= 241.4 kJ/mol ZPE= 0.0227833
CONNECTIONS:
o EQ0 o EQ4
[ TS8 ] Animation Cs ENERGY= 370.4 kJ/mol
Energy+ZPE= 360.1 kJ/mol ZPE= 0.0231683
CONNECTIONS:
o EQ0 o EQ10
[ TS9 ] Animation C1 ENERGY= 342.5 kJ/mol
Energy+ZPE= 335.3 kJ/mol ZPE= 0.0243605
CONNECTIONS:
o EQ0 o EQ12
[ TS10 ] Animation C1 ENERGY= 436.3 kJ/mol
Energy+ZPE= 428.0 kJ/mol ZPE= 0.0239430
CONNECTIONS:
o EQ0 o EQ14
[ TS11 ] Animation C1 ENERGY= 460.0 kJ/mol
Energy+ZPE= 450.0 kJ/mol ZPE= 0.0232897
CONNECTIONS:
o EQ1 o EQ2
[ TS12 ] Animation C1 ENERGY= 477.7 kJ/mol
Energy+ZPE= 449.7 kJ/mol ZPE= 0.0164279
CONNECTIONS:
o EQ1 o EQ3
[ TS13 ] Animation C1 ENERGY= 220.3 kJ/mol
Energy+ZPE= 209.8 kJ/mol ZPE= 0.0231212
CONNECTIONS:
o EQ1 o EQ5
[ TS14 ] Animation Cs ENERGY= 371.8 kJ/mol
Energy+ZPE= 361.1 kJ/mol ZPE= 0.0230205
CONNECTIONS:
o EQ1 o EQ9
[ TS15 ] Animation C1 ENERGY= 472.1 kJ/mol
Energy+ZPE= 463.5 kJ/mol ZPE= 0.0238471
CONNECTIONS:
o EQ1 o EQ17
[ TS16 ] Animation C2v ENERGY= 172.7 kJ/mol
Energy+ZPE= 164.8 kJ/mol ZPE= 0.0241017
CONNECTIONS:
o EQ2 o EQ2
[ TS17 ] Animation Cs ENERGY= 193.0 kJ/mol
Energy+ZPE= 183.7 kJ/mol ZPE= 0.0235750
CONNECTIONS:
o EQ2 o DDC0
[ TS18 ] Animation Cs ENERGY= 193.7 kJ/mol
Energy+ZPE= 184.2 kJ/mol ZPE= 0.0235083
CONNECTIONS:
o EQ2 o DDC1
[ TS19 ] Animation C1 ENERGY= 444.5 kJ/mol
Energy+ZPE= 427.8 kJ/mol ZPE= 0.0207489
CONNECTIONS:
o EQ2 o DDC2
[ TS20 ] Animation Cs ENERGY= 453.9 kJ/mol
Energy+ZPE= 444.4 kJ/mol ZPE= 0.0234988
CONNECTIONS:
o EQ3 o EQ4
[ TS21 ] Animation C1 ENERGY= 226.1 kJ/mol
Energy+ZPE= 215.8 kJ/mol ZPE= 0.0231871
CONNECTIONS:
o EQ3 o EQ6
[ TS22 ] Animation C1 ENERGY= 435.0 kJ/mol
Energy+ZPE= 426.6 kJ/mol ZPE= 0.0239260
CONNECTIONS:
o EQ3 o EQ11
[ TS23 ] Animation C1 ENERGY= 444.2 kJ/mol
Energy+ZPE= 435.1 kJ/mol ZPE= 0.0236415
CONNECTIONS:
o EQ3 o EQ13
[ TS24 ] Animation C1 ENERGY= 558.1 kJ/mol
Energy+ZPE= 545.7 kJ/mol ZPE= 0.0223822
CONNECTIONS:
o EQ3 o EQ18
[ TS25 ] Animation Cs ENERGY= 211.0 kJ/mol
Energy+ZPE= 196.1 kJ/mol ZPE= 0.0214307
CONNECTIONS:
o EQ3 o DDC3
[ TS26 ] Animation Cs ENERGY= 214.3 kJ/mol
Energy+ZPE= 201.0 kJ/mol ZPE= 0.0220459
CONNECTIONS:
o EQ3 o DDC4
[ TS27 ] Animation Cs ENERGY= 338.1 kJ/mol
Energy+ZPE= 317.7 kJ/mol ZPE= 0.0193213
CONNECTIONS:
o EQ3 o DDC5
[ TS28 ] Animation C1 ENERGY= 277.9 kJ/mol
Energy+ZPE= 263.3 kJ/mol ZPE= 0.0215453
CONNECTIONS:
o EQ4 o EQ5
[ TS29 ] Animation Cs ENERGY= 359.3 kJ/mol
Energy+ZPE= 349.5 kJ/mol ZPE= 0.0233879
CONNECTIONS:
o EQ4 o EQ5
[ TS30 ] Animation Cs ENERGY= 415.5 kJ/mol
Energy+ZPE= 391.9 kJ/mol ZPE= 0.0181123
CONNECTIONS:
o EQ4 o EQ6
[ TS31 ] Animation C1 ENERGY= 562.9 kJ/mol
Energy+ZPE= 551.0 kJ/mol ZPE= 0.0225908
CONNECTIONS:
o EQ4 o EQ6
[ TS32 ] Animation Cs ENERGY= 279.8 kJ/mol
Energy+ZPE= 273.2 kJ/mol ZPE= 0.0245898
CONNECTIONS:
o EQ4 o EQ9
[ TS33 ] Animation C1 ENERGY= 333.4 kJ/mol
Energy+ZPE= 327.5 kJ/mol ZPE= 0.0248670
CONNECTIONS:
o EQ4 o EQ11
[ TS34 ] Animation C1 ENERGY= 552.7 kJ/mol
Energy+ZPE= 540.1 kJ/mol ZPE= 0.0223175
CONNECTIONS:
o EQ4 o EQ15
[ TS35 ] Animation C1 ENERGY= 539.6 kJ/mol
Energy+ZPE= 526.7 kJ/mol ZPE= 0.0221855
CONNECTIONS:
o EQ4 o EQ18
[ TS36 ] Animation Cs ENERGY= 283.7 kJ/mol
Energy+ZPE= 276.4 kJ/mol ZPE= 0.0243220
CONNECTIONS:
o EQ5 o EQ10
[ TS37 ] Animation C1 ENERGY= 400.9 kJ/mol
Energy+ZPE= 393.8 kJ/mol ZPE= 0.0243859
CONNECTIONS:
o EQ5 o EQ13
[ TS38 ] Animation C1 ENERGY= 509.9 kJ/mol
Energy+ZPE= 498.5 kJ/mol ZPE= 0.0227617
CONNECTIONS:
o EQ5 o EQ16
[ TS39 ] Animation C1 ENERGY= 543.3 kJ/mol
Energy+ZPE= 530.8 kJ/mol ZPE= 0.0223349
CONNECTIONS:
o EQ5 o EQ18
[ TS40 ] Animation C1 ENERGY= 249.2 kJ/mol
Energy+ZPE= 231.1 kJ/mol ZPE= 0.0202000
CONNECTIONS:
o EQ5 o DDC6
[ TS41 ] Animation Cs ENERGY= 249.9 kJ/mol
Energy+ZPE= 232.4 kJ/mol ZPE= 0.0204296
CONNECTIONS:
o EQ5 o DDC7
[ TS42 ] Animation Cs ENERGY= 250.1 kJ/mol
Energy+ZPE= 232.5 kJ/mol ZPE= 0.0203975
CONNECTIONS:
o EQ5 o DDC8
[ TS43 ] Animation Cs ENERGY= 250.4 kJ/mol
Energy+ZPE= 235.7 kJ/mol ZPE= 0.0215185
CONNECTIONS:
o EQ5 o DDC9
[ TS44 ] Animation Cs ENERGY= 462.6 kJ/mol
Energy+ZPE= 443.3 kJ/mol ZPE= 0.0197607
CONNECTIONS:
o EQ5 o DDC10
[ TS45 ] Animation Cs ENERGY= 208.4 kJ/mol
Energy+ZPE= 199.8 kJ/mol ZPE= 0.0238509
CONNECTIONS:
o EQ6 o EQ6
[ TS46 ] Animation C1 ENERGY= 438.3 kJ/mol
Energy+ZPE= 429.8 kJ/mol ZPE= 0.0238573
CONNECTIONS:
o EQ6 o EQ12
[ TS47 ] Animation C1 ENERGY= 224.2 kJ/mol
Energy+ZPE= 208.9 kJ/mol ZPE= 0.0212961
CONNECTIONS:
o EQ6 o DDC11
[ TS48 ] Animation C1 ENERGY= 224.8 kJ/mol
Energy+ZPE= 209.2 kJ/mol ZPE= 0.0211849
CONNECTIONS:
o EQ6 o DDC12
[ TS49 ] Animation Cs ENERGY= 490.1 kJ/mol
Energy+ZPE= 471.2 kJ/mol ZPE= 0.0199022
CONNECTIONS:
o EQ6 o DDC13
[ TS50 ] Animation Cs ENERGY= 291.4 kJ/mol
Energy+ZPE= 283.6 kJ/mol ZPE= 0.0241475
CONNECTIONS:
o EQ7 o EQ7
[ TS51 ] Animation C1 ENERGY= 516.4 kJ/mol
Energy+ZPE= 498.9 kJ/mol ZPE= 0.0204304
CONNECTIONS:
o EQ7 o EQ11
[ TS52 ] Animation C1 ENERGY= 305.5 kJ/mol
Energy+ZPE= 295.5 kJ/mol ZPE= 0.0233057
CONNECTIONS:
o EQ7 o DDC14
[ TS53 ] Animation Cs ENERGY= 365.1 kJ/mol
Energy+ZPE= 356.7 kJ/mol ZPE= 0.0239191
CONNECTIONS:
o EQ7 o DDC15
[ TS54 ] Animation C1 ENERGY= 519.8 kJ/mol
Energy+ZPE= 506.2 kJ/mol ZPE= 0.0219302
CONNECTIONS:
o EQ7 o DDC16
[ TS55 ] Animation C1 ENERGY= 686.0 kJ/mol
Energy+ZPE= 668.3 kJ/mol ZPE= 0.0203812
CONNECTIONS:
o EQ7 o DDC17
[ TS56 ] Animation Cs ENERGY= 462.0 kJ/mol
Energy+ZPE= 445.4 kJ/mol ZPE= 0.0207953
CONNECTIONS:
o EQ8 o EQ15
[ TS57 ] Animation C1 ENERGY= 458.3 kJ/mol
Energy+ZPE= 447.1 kJ/mol ZPE= 0.0228528
CONNECTIONS:
o EQ8 o DDC18
[ TS58 ] Animation C1 ENERGY= 503.6 kJ/mol
Energy+ZPE= 487.7 kJ/mol ZPE= 0.0210467
CONNECTIONS:
o EQ8 o DDC19
[ TS59 ] Animation C1 ENERGY= 440.6 kJ/mol
Energy+ZPE= 431.7 kJ/mol ZPE= 0.0237267
CONNECTIONS:
o EQ9 o EQ10
[ TS60 ] Animation C1 ENERGY= 625.0 kJ/mol
Energy+ZPE= 615.3 kJ/mol ZPE= 0.0234241
CONNECTIONS:
o EQ9 o DDC20
[ TS61 ] Animation Cs ENERGY= 360.4 kJ/mol
Energy+ZPE= 353.4 kJ/mol ZPE= 0.0244504
CONNECTIONS:
o EQ11 o EQ11
[ TS62 ] Animation C1 ENERGY= 411.1 kJ/mol
Energy+ZPE= 401.2 kJ/mol ZPE= 0.0233289
CONNECTIONS:
o EQ11 o EQ13
[ TS63 ] Animation C1 ENERGY= 582.2 kJ/mol
Energy+ZPE= 568.2 kJ/mol ZPE= 0.0217704
CONNECTIONS:
o EQ11 o EQ18
[ TS64 ] Animation C1 ENERGY= 338.1 kJ/mol
Energy+ZPE= 330.1 kJ/mol ZPE= 0.0240483
CONNECTIONS:
o EQ11 o DDC21
[ TS65 ] Animation C1 ENERGY= 488.0 kJ/mol
Energy+ZPE= 469.3 kJ/mol ZPE= 0.0199791
CONNECTIONS:
o EQ12 o DDC22
[ TS66 ] Animation C1 ENERGY= 403.7 kJ/mol
Energy+ZPE= 395.2 kJ/mol ZPE= 0.0238692
CONNECTIONS:
o EQ13 o DDC23
[ TS67 ] Animation Cs ENERGY= 486.7 kJ/mol
Energy+ZPE= 475.3 kJ/mol ZPE= 0.0227814
CONNECTIONS:
o EQ14 o EQ16
[ TS68 ] Animation C1 ENERGY= 557.2 kJ/mol
Energy+ZPE= 545.4 kJ/mol ZPE= 0.0226161
CONNECTIONS:
o EQ14 o EQ17
[ TS69 ] Animation Cs ENERGY= 592.8 kJ/mol
Energy+ZPE= 581.7 kJ/mol ZPE= 0.0228893
CONNECTIONS:
o EQ14 o EQ17
[ TS70 ] Animation C1 ENERGY= 707.7 kJ/mol
Energy+ZPE= 685.4 kJ/mol ZPE= 0.0186151
CONNECTIONS:
o EQ14 o EQ18
[ TS71 ] Animation Cs ENERGY= 507.0 kJ/mol
Energy+ZPE= 496.7 kJ/mol ZPE= 0.0231841
CONNECTIONS:
o EQ15 o EQ16
[ TS72 ] Animation Cs ENERGY= 470.3 kJ/mol
Energy+ZPE= 461.3 kJ/mol ZPE= 0.0236726
CONNECTIONS:
o EQ15 o EQ17
[ TS73 ] Animation Cs ENERGY= 549.8 kJ/mol
Energy+ZPE= 530.5 kJ/mol ZPE= 0.0197495
CONNECTIONS:
o EQ16 o EQ16
[ TS74 ] Animation C1 ENERGY= 587.8 kJ/mol
Energy+ZPE= 576.8 kJ/mol ZPE= 0.0229091
CONNECTIONS:
o EQ18 o DDC24
[ TS75 ] Animation Cs ENERGY= 131.3 kJ/mol
Energy+ZPE= 124.1 kJ/mol ZPE= 0.0243542
CONNECTIONS:
o DDC26 o DDC25
[ TS76 ] Animation Cs ENERGY= 477.9 kJ/mol
Energy+ZPE= 465.9 kJ/mol ZPE= 0.0225354
CONNECTIONS:
o DDC28 o DDC27
[ DDC0 ]
Cs ENERGY= -151.6 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS17 o EQ2
[ DDC1 ]
Cs ENERGY= -127.8 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS18 o EQ2
[ DDC2 ]
C1 ENERGY= -208.7 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS19 o EQ2
[ DDC3 ]
Cs ENERGY= -75.1 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS25 o EQ3
[ DDC4 ]
Cs ENERGY= -220.9 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS26 o EQ3
[ DDC5 ]
Cs ENERGY= -186.1 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS27 o EQ3
[ DDC6 ]
C1 ENERGY= -118.5 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS40 o EQ5
[ DDC7 ]
C1 ENERGY= -120.3 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS41 o EQ5
[ DDC8 ]
Cs ENERGY= -140.5 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS42 o EQ5
[ DDC9 ]
Cs ENERGY= -187.5 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS43 o EQ5
[ DDC10 ]
Cs ENERGY= -189.6 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS44 o EQ5
[ DDC11 ]
C1 ENERGY= -129.7 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS47 o EQ6
[ DDC12 ]
C1 ENERGY= -150.6 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS48 o EQ6
[ DDC13 ]
Cs ENERGY= -43.3 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS49 o EQ6
[ DDC14 ]
C1 ENERGY= -202.7 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS52 o EQ7
[ DDC15 ]
C1 ENERGY= -84.5 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS53 o EQ7
[ DDC16 ]
C1 ENERGY= -168.3 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS54 o EQ7
[ DDC17 ]
C1 ENERGY= -45.4 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS55 o EQ7
[ DDC18 ]
C1 ENERGY= -197.4 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS57 o EQ8
[ DDC19 ]
C1 ENERGY= -164.3 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS58 o EQ8
[ DDC20 ]
C1 ENERGY= -62.0 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS60 o EQ9
[ DDC21 ]
C1 ENERGY= -97.4 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS64 o EQ11
[ DDC22 ]
C1 ENERGY= -78.4 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS65 o EQ12
[ DDC23 ]
C1 ENERGY= -97.8 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS66 o EQ13
[ DDC24 ]
C1 ENERGY= -80.6 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS74 o EQ18
[ DDC25 ]
Cs ENERGY= -88.4 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS75 o DDC26
[ DDC26 ]
Cs ENERGY= -122.0 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS75 o DDC25
[ DDC27 ]
Cs ENERGY= -78.5 kJ/mol
FRAGMENTS:
HCN3
CONNECTIONS:
o TS76 o DDC28
[ DDC28 ]
Cs ENERGY= -178.4 kJ/mol
FRAGMENTS:
HCN N2
CONNECTIONS:
o TS76 o DDC27
[ UDC0 ]
Cs ENERGY= 308.3 kJ/mol
FRAGMENTS:
CN HN2
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 415.0 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 659.0 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ0 o
[ UDC3 ]
Cs ENERGY= 267.1 kJ/mol
FRAGMENTS:
CN HN2
CONNECTIONS:
o EQ1 o
[ UDC4 ]
Cs ENERGY= 411.4 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ1 o
[ UDC5 ]
Cs ENERGY= 664.3 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ1 o
[ UDC6 ]
Cs ENERGY= 541.6 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ2 o
[ UDC7 ]
Cs ENERGY= 732.2 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ2 o
[ UDC8 ]
Cs ENERGY= 404.9 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ3 o
[ UDC9 ]
C1 ENERGY= 804.5 kJ/mol
FRAGMENTS:
HCN2 N
CONNECTIONS:
o EQ3 o
[ UDC10 ]
Cs ENERGY= 548.0 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ4 o
[ UDC11 ]
Cs ENERGY= 749.0 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ4 o
[ UDC12 ]
Cs ENERGY= 778.6 kJ/mol
FRAGMENTS:
C HN3
CONNECTIONS:
o EQ4 o
[ UDC13 ]
Cs ENERGY= 530.8 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ5 o
[ UDC14 ]
Cs ENERGY= 788.6 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ5 o
[ UDC15 ]
Cs ENERGY= 720.1 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ7 o
[ UDC16 ]
C3v ENERGY= 858.3 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ8 o
[ UDC17 ]
Cs ENERGY= 737.9 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ9 o
[ UDC18 ]
Cs ENERGY= 770.3 kJ/mol
FRAGMENTS:
C HN3
CONNECTIONS:
o EQ9 o
[ UDC19 ]
Cs ENERGY= 655.1 kJ/mol
FRAGMENTS:
CN3 H
CONNECTIONS:
o EQ10 o
[ UDC20 ]
Cs ENERGY= 735.8 kJ/mol
FRAGMENTS:
CN2 HN
CONNECTIONS:
o EQ10 o
to the top of this page