Reaction Routes of
H3C2N
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ19 TS69
[ EQ0 ]
C3v ENERGY= 0.0 kJ/mol ( -132.7549290 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0456412 CONNECTIONS: o TS0 (272.3) o EQ1 o TS1 (411.9) o EQ2 o TS2 (419.2) o EQ3 o TS3 (451.2) o EQ6 o UDC0 o o UDC1 o o UDC2 o
[ EQ1 ]
C3v ENERGY= 100.7 kJ/mol ( -132.7165706 Hartree) Energy+ZPE= 100.2 kJ/mol ZPE= 0.0454664 CONNECTIONS: o TS0 (272.3) o EQ0 o TS4 (384.3) o EQ3 o TS5 (570.5) o EQ5 o TS6 (576.7) o EQ5 o TS7 (567.6) o EQ15 o TS8 (543.5) o DDC0 o TS9 (590.9) o DDC1 o UDC3 o o UDC4 o o UDC5 o
[ EQ2 ]
Cs ENERGY= 115.0 kJ/mol ( -132.7111419 Hartree) Energy+ZPE= 110.4 kJ/mol ZPE= 0.0438832 CONNECTIONS: o TS1 (411.9) o EQ0 o TS10 (180.4) o EQ2 o TS11 (522.7) o EQ4 o TS12 (478.3) o EQ6 o TS13 (496.0) o EQ6 o TS14 (514.5) o EQ6 o TS15 (444.9) o EQ7 o TS16 (451.4) o EQ7 o TS17 (437.5) o EQ10 o UDC6 o o UDC7 o o UDC8 o
[ EQ3 ]
Cs ENERGY= 197.7 kJ/mol ( -132.6796436 Hartree) Energy+ZPE= 196.4 kJ/mol ZPE= 0.0451590 CONNECTIONS: o TS2 (419.2) o EQ0 o TS4 (384.3) o EQ1 o TS18 (509.6) o EQ3 o TS19 (626.6) o EQ3 o TS20 (410.8) o EQ5 o TS21 (440.9) o EQ5 o TS22 (507.0) o EQ5 o TS23 (483.5) o EQ6 o TS24 (470.9) o EQ10 o TS25 (606.6) o DDC2 o UDC9 o o UDC10 o
[ EQ4 ]
Cs ENERGY= 201.9 kJ/mol ( -132.6780397 Hartree) Energy+ZPE= 197.7 kJ/mol ZPE= 0.0440572 CONNECTIONS: o TS11 (522.7) o EQ2 o TS26 (207.7) o EQ4 o TS27 (505.8) o EQ8 o TS28 (513.6) o EQ8 o TS29 (408.7) o EQ9 o TS30 (413.0) o EQ9 o TS31 (643.6) o EQ12 o TS32 (603.2) o DDC3 o TS33 (604.2) o DDC4 o TS34 (845.8) o DDC5 o UDC11 o o UDC12 o
[ EQ5 ]
Cs ENERGY= 223.8 kJ/mol ( -132.6696774 Hartree) Energy+ZPE= 217.3 kJ/mol ZPE= 0.0431663 CONNECTIONS: o TS5 (570.5) o EQ1 o TS6 (576.7) o EQ1 o TS20 (410.8) o EQ3 o TS21 (440.9) o EQ3 o TS22 (507.0) o EQ3 o TS35 (281.5) o EQ5 o TS36 (440.0) o EQ5 o TS37 (550.8) o EQ13 o TS38 (647.8) o EQ14 o TS39 (655.7) o EQ14 o TS40 (662.0) o EQ16 o TS41 (646.4) o EQ17 o TS42 (639.5) o DDC6 o UDC13 o o UDC14 o
[ EQ6 ]
Cs ENERGY= 329.9 kJ/mol ( -132.6292824 Hartree) Energy+ZPE= 326.8 kJ/mol ZPE= 0.0444573 CONNECTIONS: o TS3 (451.2) o EQ0 o TS12 (478.3) o EQ2 o TS13 (496.0) o EQ2 o TS14 (514.5) o EQ2 o TS23 (483.5) o EQ3 o TS43 (556.6) o EQ7 o TS44 (568.2) o EQ7 o TS45 (613.0) o EQ8 o TS46 (540.0) o EQ13 o TS47 (598.1) o EQ14 o TS48 (739.2) o DDC7 o UDC15 o
[ EQ7 ]
Cs ENERGY= 357.2 kJ/mol ( -132.6188652 Hartree) Energy+ZPE= 351.6 kJ/mol ZPE= 0.0434897 CONNECTIONS: o TS15 (444.9) o EQ2 o TS16 (451.4) o EQ2 o TS43 (556.6) o EQ6 o TS44 (568.2) o EQ6 o TS49 (460.7) o EQ7 o TS50 (512.5) o EQ8 o TS51 (435.2) o EQ10 o TS52 (442.1) o EQ11 o TS53 (586.7) o EQ14 o TS54 (585.2) o EQ18 o UDC16 o o UDC17 o
[ EQ8 ]
Cs ENERGY= 394.0 kJ/mol ( -132.6048621 Hartree) Energy+ZPE= 391.5 kJ/mol ZPE= 0.0446869 CONNECTIONS: o TS27 (505.8) o EQ4 o TS28 (513.6) o EQ4 o TS45 (613.0) o EQ6 o TS50 (512.5) o EQ7 o TS55 (591.5) o EQ8 o TS56 (412.9) o EQ9 o TS57 (823.7) o EQ18 o TS58 (760.0) o DDC8 o UDC18 o
[ EQ9 ]
C1 ENERGY= 407.0 kJ/mol ( -132.5999184 Hartree) Energy+ZPE= 399.8 kJ/mol ZPE= 0.0429131 CONNECTIONS: o TS29 (408.7) o EQ4 o TS30 (413.0) o EQ4 o TS56 (412.9) o EQ8 o TS59 (417.0) o EQ9
[ EQ10 ]
C1 ENERGY= 426.8 kJ/mol ( -132.5923615 Hartree) Energy+ZPE= 416.6 kJ/mol ZPE= 0.0417704 CONNECTIONS: o TS17 (437.5) o EQ2 o TS24 (470.9) o EQ3 o TS51 (435.2) o EQ7 o TS60 (447.9) o EQ10 o TS61 (432.4) o EQ11 o UDC19 o
[ EQ11 ]
C1 ENERGY= 429.1 kJ/mol ( -132.5914765 Hartree) Energy+ZPE= 419.7 kJ/mol ZPE= 0.0420645 CONNECTIONS: o TS52 (442.1) o EQ7 o TS61 (432.4) o EQ10 o TS62 (464.9) o EQ11 o UDC20 o
[ EQ12 ]
C3v ENERGY= 514.6 kJ/mol ( -132.5589135 Hartree) Energy+ZPE= 515.9 kJ/mol ZPE= 0.0461495 CONNECTIONS: o TS31 (643.6) o EQ4 o TS63 (651.9) o EQ12 o TS64 (757.9) o DDC9 o UDC21 o o UDC22 o o UDC23 o
[ EQ13 ]
C1 ENERGY= 539.1 kJ/mol ( -132.5495969 Hartree) Energy+ZPE= 527.9 kJ/mol ZPE= 0.0413591 CONNECTIONS: o TS37 (550.8) o EQ5 o TS46 (540.0) o EQ6 o TS65 (539.2) o EQ13 o UDC24 o
[ EQ14 ]
Cs ENERGY= 554.2 kJ/mol ( -132.5438566 Hartree) Energy+ZPE= 544.7 kJ/mol ZPE= 0.0420218 CONNECTIONS: o TS38 (647.8) o EQ5 o TS39 (655.7) o EQ5 o TS47 (598.1) o EQ6 o TS53 (586.7) o EQ7 o TS66 (599.4) o EQ16 o UDC25 o o UDC26 o
[ EQ15 ]
C2v ENERGY= 555.6 kJ/mol ( -132.5433256 Hartree) Energy+ZPE= 530.6 kJ/mol ZPE= 0.0361018 CONNECTIONS: o TS7 (567.6) o EQ1 o UDC27 o o UDC28 o o UDC29 o
[ EQ16 ]
Cs ENERGY= 555.8 kJ/mol ( -132.5432484 Hartree) Energy+ZPE= 547.3 kJ/mol ZPE= 0.0424112 CONNECTIONS: o TS40 (662.0) o EQ5 o TS66 (599.4) o EQ14 o TS67 (556.1) o EQ16
[ EQ17 ]
C2v ENERGY= 573.6 kJ/mol ( -132.5364379 Hartree) Energy+ZPE= 562.9 kJ/mol ZPE= 0.0415588 CONNECTIONS: o TS41 (646.4) o EQ5 o TS68 (585.8) o EQ18
[ EQ18 ]
Cs ENERGY= 585.2 kJ/mol ( -132.5320513 Hartree) Energy+ZPE= 570.7 kJ/mol ZPE= 0.0401169 CONNECTIONS: o TS54 (585.2) o EQ7 o TS57 (823.7) o EQ8 o TS68 (585.8) o EQ17
[ TS0 ] Animation
Cs ENERGY= 272.3 kJ/mol Energy+ZPE= 264.7 kJ/mol ZPE= 0.0427499 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
Cs ENERGY= 411.9 kJ/mol Energy+ZPE= 390.6 kJ/mol ZPE= 0.0375382 CONNECTIONS: o EQ0 o EQ2
[ TS2 ] Animation
C1 ENERGY= 419.2 kJ/mol Energy+ZPE= 403.7 kJ/mol ZPE= 0.0397301 CONNECTIONS: o EQ0 o EQ3
[ TS3 ] Animation
Cs ENERGY= 451.2 kJ/mol Energy+ZPE= 435.2 kJ/mol ZPE= 0.0395647 CONNECTIONS: o EQ0 o EQ6
[ TS4 ] Animation
Cs ENERGY= 384.3 kJ/mol Energy+ZPE= 371.4 kJ/mol ZPE= 0.0407311 CONNECTIONS: o EQ1 o EQ3
[ TS5 ] Animation
C1 ENERGY= 570.5 kJ/mol Energy+ZPE= 550.2 kJ/mol ZPE= 0.0379274 CONNECTIONS: o EQ1 o EQ5
[ TS6 ] Animation
C1 ENERGY= 576.7 kJ/mol Energy+ZPE= 556.1 kJ/mol ZPE= 0.0378024 CONNECTIONS: o EQ1 o EQ5
[ TS7 ] Animation
Cs ENERGY= 567.6 kJ/mol Energy+ZPE= 539.6 kJ/mol ZPE= 0.0349676 CONNECTIONS: o EQ1 o EQ15
[ TS8 ] Animation
C1 ENERGY= 543.5 kJ/mol Energy+ZPE= 511.7 kJ/mol ZPE= 0.0335312 CONNECTIONS: o EQ1 o DDC0
[ TS9 ] Animation
Cs ENERGY= 590.9 kJ/mol Energy+ZPE= 567.7 kJ/mol ZPE= 0.0368037 CONNECTIONS: o EQ1 o DDC1
[ TS10 ] Animation
C2v ENERGY= 180.4 kJ/mol Energy+ZPE= 169.7 kJ/mol ZPE= 0.0415540 CONNECTIONS: o EQ2 o EQ2
[ TS11 ] Animation
C1 ENERGY= 522.7 kJ/mol Energy+ZPE= 499.0 kJ/mol ZPE= 0.0366152 CONNECTIONS: o EQ2 o EQ4
[ TS12 ] Animation
C1 ENERGY= 478.3 kJ/mol Energy+ZPE= 468.1 kJ/mol ZPE= 0.0417384 CONNECTIONS: o EQ2 o EQ6
[ TS13 ] Animation
Cs ENERGY= 496.0 kJ/mol Energy+ZPE= 483.1 kJ/mol ZPE= 0.0407147 CONNECTIONS: o EQ2 o EQ6
[ TS14 ] Animation
C1 ENERGY= 514.5 kJ/mol Energy+ZPE= 503.2 kJ/mol ZPE= 0.0413520 CONNECTIONS: o EQ2 o EQ6
[ TS15 ] Animation
C1 ENERGY= 444.9 kJ/mol Energy+ZPE= 431.9 kJ/mol ZPE= 0.0406969 CONNECTIONS: o EQ2 o EQ7
[ TS16 ] Animation
C1 ENERGY= 451.4 kJ/mol Energy+ZPE= 439.3 kJ/mol ZPE= 0.0410513 CONNECTIONS: o EQ2 o EQ7
[ TS17 ] Animation
C1 ENERGY= 437.5 kJ/mol Energy+ZPE= 422.3 kJ/mol ZPE= 0.0398677 CONNECTIONS: o EQ2 o EQ10
[ TS18 ] Animation
Cs ENERGY= 509.6 kJ/mol Energy+ZPE= 488.3 kJ/mol ZPE= 0.0375377 CONNECTIONS: o EQ3 o EQ3
[ TS19 ] Animation
Cs ENERGY= 626.6 kJ/mol Energy+ZPE= 602.0 kJ/mol ZPE= 0.0362891 CONNECTIONS: o EQ3 o EQ3
[ TS20 ] Animation
C1 ENERGY= 410.8 kJ/mol Energy+ZPE= 400.0 kJ/mol ZPE= 0.0415328 CONNECTIONS: o EQ3 o EQ5
[ TS21 ] Animation
C1 ENERGY= 440.9 kJ/mol Energy+ZPE= 428.3 kJ/mol ZPE= 0.0408322 CONNECTIONS: o EQ3 o EQ5
[ TS22 ] Animation
Cs ENERGY= 507.0 kJ/mol Energy+ZPE= 484.8 kJ/mol ZPE= 0.0372035 CONNECTIONS: o EQ3 o EQ5
[ TS23 ] Animation
C1 ENERGY= 483.5 kJ/mol Energy+ZPE= 469.5 kJ/mol ZPE= 0.0402913 CONNECTIONS: o EQ3 o EQ6
[ TS24 ] Animation
C1 ENERGY= 470.9 kJ/mol Energy+ZPE= 452.8 kJ/mol ZPE= 0.0387306 CONNECTIONS: o EQ3 o EQ10
[ TS25 ] Animation
C1 ENERGY= 606.6 kJ/mol Energy+ZPE= 577.6 kJ/mol ZPE= 0.0346013 CONNECTIONS: o EQ3 o DDC2
[ TS26 ] Animation
C2v ENERGY= 207.7 kJ/mol Energy+ZPE= 199.7 kJ/mol ZPE= 0.0426043 CONNECTIONS: o EQ4 o EQ4
[ TS27 ] Animation
Cs ENERGY= 505.8 kJ/mol Energy+ZPE= 495.9 kJ/mol ZPE= 0.0418561 CONNECTIONS: o EQ4 o EQ8
[ TS28 ] Animation
C1 ENERGY= 513.6 kJ/mol Energy+ZPE= 501.4 kJ/mol ZPE= 0.0409899 CONNECTIONS: o EQ4 o EQ8
[ TS29 ] Animation
C1 ENERGY= 408.7 kJ/mol Energy+ZPE= 397.7 kJ/mol ZPE= 0.0414434 CONNECTIONS: o EQ4 o EQ9
[ TS30 ] Animation
C1 ENERGY= 413.0 kJ/mol Energy+ZPE= 401.2 kJ/mol ZPE= 0.0411628 CONNECTIONS: o EQ4 o EQ9
[ TS31 ] Animation
Cs ENERGY= 643.6 kJ/mol Energy+ZPE= 626.0 kJ/mol ZPE= 0.0389558 CONNECTIONS: o EQ4 o EQ12
[ TS32 ] Animation
C1 ENERGY= 603.2 kJ/mol Energy+ZPE= 566.0 kJ/mol ZPE= 0.0314743 CONNECTIONS: o EQ4 o DDC3
[ TS33 ] Animation
C1 ENERGY= 604.2 kJ/mol Energy+ZPE= 566.7 kJ/mol ZPE= 0.0313710 CONNECTIONS: o EQ4 o DDC4
[ TS34 ] Animation
C1 ENERGY= 845.8 kJ/mol Energy+ZPE= 814.7 kJ/mol ZPE= 0.0337993 CONNECTIONS: o EQ4 o DDC5
[ TS35 ] Animation
C2v ENERGY= 281.5 kJ/mol Energy+ZPE= 269.9 kJ/mol ZPE= 0.0412362 CONNECTIONS: o EQ5 o EQ5
[ TS36 ] Animation
Cs ENERGY= 440.0 kJ/mol Energy+ZPE= 428.0 kJ/mol ZPE= 0.0410852 CONNECTIONS: o EQ5 o EQ5
[ TS37 ] Animation
C1 ENERGY= 550.8 kJ/mol Energy+ZPE= 532.3 kJ/mol ZPE= 0.0385868 CONNECTIONS: o EQ5 o EQ13
[ TS38 ] Animation
C1 ENERGY= 647.8 kJ/mol Energy+ZPE= 627.5 kJ/mol ZPE= 0.0379181 CONNECTIONS: o EQ5 o EQ14
[ TS39 ] Animation
C1 ENERGY= 655.7 kJ/mol Energy+ZPE= 636.1 kJ/mol ZPE= 0.0381743 CONNECTIONS: o EQ5 o EQ14
[ TS40 ] Animation
C1 ENERGY= 662.0 kJ/mol Energy+ZPE= 641.1 kJ/mol ZPE= 0.0376844 CONNECTIONS: o EQ5 o EQ16
[ TS41 ] Animation
C1 ENERGY= 646.4 kJ/mol Energy+ZPE= 626.9 kJ/mol ZPE= 0.0381979 CONNECTIONS: o EQ5 o EQ17
[ TS42 ] Animation
C1 ENERGY= 639.5 kJ/mol Energy+ZPE= 604.6 kJ/mol ZPE= 0.0323496 CONNECTIONS: o EQ5 o DDC6
[ TS43 ] Animation
C1 ENERGY= 556.6 kJ/mol Energy+ZPE= 540.4 kJ/mol ZPE= 0.0394596 CONNECTIONS: o EQ6 o EQ7
[ TS44 ] Animation
C1 ENERGY= 568.2 kJ/mol Energy+ZPE= 552.5 kJ/mol ZPE= 0.0396499 CONNECTIONS: o EQ6 o EQ7
[ TS45 ] Animation
C1 ENERGY= 613.0 kJ/mol Energy+ZPE= 592.6 kJ/mol ZPE= 0.0378576 CONNECTIONS: o EQ6 o EQ8
[ TS46 ] Animation
C1 ENERGY= 540.0 kJ/mol Energy+ZPE= 528.1 kJ/mol ZPE= 0.0411086 CONNECTIONS: o EQ6 o EQ13
[ TS47 ] Animation
C1 ENERGY= 598.1 kJ/mol Energy+ZPE= 581.0 kJ/mol ZPE= 0.0391452 CONNECTIONS: o EQ6 o EQ14
[ TS48 ] Animation
C1 ENERGY= 739.2 kJ/mol Energy+ZPE= 707.3 kJ/mol ZPE= 0.0334802 CONNECTIONS: o EQ6 o DDC7
[ TS49 ] Animation
Cs ENERGY= 460.7 kJ/mol Energy+ZPE= 450.5 kJ/mol ZPE= 0.0417436 CONNECTIONS: o EQ7 o EQ7
[ TS50 ] Animation
C1 ENERGY= 512.5 kJ/mol Energy+ZPE= 497.0 kJ/mol ZPE= 0.0397511 CONNECTIONS: o EQ7 o EQ8
[ TS51 ] Animation
C1 ENERGY= 435.2 kJ/mol Energy+ZPE= 424.5 kJ/mol ZPE= 0.0415624 CONNECTIONS: o EQ7 o EQ10
[ TS52 ] Animation
C1 ENERGY= 442.1 kJ/mol Energy+ZPE= 431.5 kJ/mol ZPE= 0.0416211 CONNECTIONS: o EQ7 o EQ11
[ TS53 ] Animation
C1 ENERGY= 586.7 kJ/mol Energy+ZPE= 575.7 kJ/mol ZPE= 0.0414450 CONNECTIONS: o EQ7 o EQ14
[ TS54 ] Animation
C1 ENERGY= 585.2 kJ/mol Energy+ZPE= 570.4 kJ/mol ZPE= 0.0400069 CONNECTIONS: o EQ7 o EQ18
[ TS55 ] Animation
Cs ENERGY= 591.5 kJ/mol Energy+ZPE= 578.2 kJ/mol ZPE= 0.0405653 CONNECTIONS: o EQ8 o EQ8
[ TS56 ] Animation
C1 ENERGY= 412.9 kJ/mol Energy+ZPE= 406.5 kJ/mol ZPE= 0.0432013 CONNECTIONS: o EQ8 o EQ9
[ TS57 ] Animation
C1 ENERGY= 823.7 kJ/mol Energy+ZPE= 795.7 kJ/mol ZPE= 0.0349607 CONNECTIONS: o EQ8 o EQ18
[ TS58 ] Animation
C1 ENERGY= 760.0 kJ/mol Energy+ZPE= 725.9 kJ/mol ZPE= 0.0326693 CONNECTIONS: o EQ8 o DDC8
[ TS59 ] Animation
Cs ENERGY= 417.0 kJ/mol Energy+ZPE= 407.0 kJ/mol ZPE= 0.0418485 CONNECTIONS: o EQ9 o EQ9
[ TS60 ] Animation
Cs ENERGY= 447.9 kJ/mol Energy+ZPE= 438.1 kJ/mol ZPE= 0.0419064 CONNECTIONS: o EQ10 o EQ10
[ TS61 ] Animation
C1 ENERGY= 432.4 kJ/mol Energy+ZPE= 419.1 kJ/mol ZPE= 0.0405674 CONNECTIONS: o EQ10 o EQ11
[ TS62 ] Animation
Cs ENERGY= 464.9 kJ/mol Energy+ZPE= 454.7 kJ/mol ZPE= 0.0417695 CONNECTIONS: o EQ11 o EQ11
[ TS63 ] Animation
Cs ENERGY= 651.9 kJ/mol Energy+ZPE= 646.0 kJ/mol ZPE= 0.0433826 CONNECTIONS: o EQ12 o EQ12
[ TS64 ] Animation
C1 ENERGY= 757.9 kJ/mol Energy+ZPE= 728.3 kJ/mol ZPE= 0.0343482 CONNECTIONS: o EQ12 o DDC9
[ TS65 ] Animation
Cs ENERGY= 539.2 kJ/mol Energy+ZPE= 527.0 kJ/mol ZPE= 0.0409977 CONNECTIONS: o EQ13 o EQ13
[ TS66 ] Animation
C1 ENERGY= 599.4 kJ/mol Energy+ZPE= 585.3 kJ/mol ZPE= 0.0402842 CONNECTIONS: o EQ14 o EQ16
[ TS67 ] Animation
C2v ENERGY= 556.1 kJ/mol Energy+ZPE= 546.3 kJ/mol ZPE= 0.0419144 CONNECTIONS: o EQ16 o EQ16
[ TS68 ] Animation
Cs ENERGY= 585.8 kJ/mol Energy+ZPE= 571.7 kJ/mol ZPE= 0.0402814 CONNECTIONS: o EQ17 o EQ18
[ DDC0 ] C1 ENERGY= 532.0 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS8 o EQ1
[ DDC1 ] Cs ENERGY= 484.6 kJ/mol FRAGMENTS: H3C CN CONNECTIONS: o TS9 o EQ1
[ DDC2 ] C1 ENERGY= 472.1 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS25 o EQ3
[ DDC3 ] C1 ENERGY= 486.1 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS32 o EQ4
[ DDC4 ] C1 ENERGY= 486.0 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS33 o EQ4
[ DDC5 ] C1 ENERGY= 602.5 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS34 o EQ4
[ DDC6 ] C1 ENERGY= 537.2 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS42 o EQ5
[ DDC7 ] C1 ENERGY= 619.4 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS48 o EQ6
[ DDC8 ] C1 ENERGY= 476.8 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS58 o EQ8
[ DDC9 ] C1 ENERGY= 594.4 kJ/mol FRAGMENTS: HC2N H H CONNECTIONS: o TS64 o EQ12
[ UDC0 ] Cs ENERGY= 498.7 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ0 o
[ UDC1 ] C3v ENERGY= 513.2 kJ/mol FRAGMENTS: CN H3C CONNECTIONS: o EQ0 o
[ UDC2 ] C1 ENERGY= 1216.8 kJ/mol FRAGMENTS: H3C2 N CONNECTIONS: o EQ0 o
[ UDC3 ] C3v ENERGY= 491.9 kJ/mol FRAGMENTS: H3C CN CONNECTIONS: o EQ1 o
[ UDC4 ] Cs ENERGY= 572.6 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ1 o
[ UDC5 ] C1 ENERGY= 1207.3 kJ/mol FRAGMENTS: H3CN C CONNECTIONS: o EQ1 o
[ UDC6 ] Cs ENERGY= 520.7 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ2 o
[ UDC7 ] C1 ENERGY= 647.1 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ2 o
[ UDC8 ] Cs ENERGY= 894.1 kJ/mol FRAGMENTS: H2C2 HN CONNECTIONS: o EQ2 o
[ UDC9 ] C1 ENERGY= 688.8 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ3 o
[ UDC10 ] Cs ENERGY= 700.8 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ3 o
[ UDC11 ] C1 ENERGY= 653.4 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ4 o
[ UDC12 ] Cs ENERGY= 797.5 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ4 o
[ UDC13 ] Cs ENERGY= 629.4 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ5 o
[ UDC14 ] C1 ENERGY= 752.6 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ5 o
[ UDC15 ] Cs ENERGY= 733.8 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ6 o
[ UDC16 ] Cs ENERGY= 706.9 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ7 o
[ UDC17 ] C1 ENERGY= 902.4 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ7 o
[ UDC18 ] C1 ENERGY= 813.9 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ8 o
[ UDC19 ] C1 ENERGY= 830.4 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ10 o
[ UDC20 ] C1 ENERGY= 854.0 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ11 o
[ UDC21 ] C3v ENERGY= 786.4 kJ/mol FRAGMENTS: C2 H3N CONNECTIONS: o EQ12 o
[ UDC22 ] Cs ENERGY= 793.4 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ12 o
[ UDC23 ] C1 ENERGY= 1468.0 kJ/mol FRAGMENTS: C H3CN CONNECTIONS: o EQ12 o
[ UDC24 ] C1 ENERGY= 884.6 kJ/mol FRAGMENTS: H3CN C CONNECTIONS: o EQ13 o
[ UDC25 ] C1 ENERGY= 917.4 kJ/mol FRAGMENTS: H2CN HC CONNECTIONS: o EQ14 o
[ UDC26 ] Cs ENERGY= 954.3 kJ/mol FRAGMENTS: H2C2N H CONNECTIONS: o EQ14 o
[ UDC27 ] C2v ENERGY= 571.9 kJ/mol FRAGMENTS: H2C HCN CONNECTIONS: o EQ15 o
[ UDC28 ] Cs ENERGY= 591.2 kJ/mol FRAGMENTS: H2C HCN CONNECTIONS: o EQ15 o
[ UDC29 ] Cs ENERGY= 1018.1 kJ/mol FRAGMENTS: H2C CN H CONNECTIONS: o EQ15 o

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