Reaction Routes of
H3N3
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ9 TS49
[ EQ0 ]
C1 ENERGY= 0.0 kJ/mol ( -165.9892811 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0464599 CONNECTIONS: o TS0 ( 3.6) o EQ0 o TS1 ( 63.1) o EQ0 o TS2 ( 69.0) o EQ0 o TS3 (175.7) o EQ0 o TS4 (196.1) o EQ1 o TS5 (250.2) o EQ1 o TS6 (515.1) o EQ2 o TS7 (285.0) o EQ3 o TS8 (529.8) o EQ3 o TS9 (326.8) o EQ4 o TS10 (322.2) o EQ5 o TS11 (330.9) o EQ5 o TS12 (393.2) o EQ8 o TS13 (328.2) o DDC0 o UDC0 o o UDC1 o
[ EQ1 ]
C1 ENERGY= 21.1 kJ/mol ( -165.9812518 Hartree) Energy+ZPE= 18.4 kJ/mol ZPE= 0.0454325 CONNECTIONS: o TS4 (196.1) o EQ0 o TS5 (250.2) o EQ0 o TS14 ( 24.8) o EQ1 o TS15 ( 52.0) o EQ1 o TS16 ( 89.2) o EQ1 o TS17 (299.8) o EQ2 o TS18 (316.8) o EQ3 o TS19 (527.7) o EQ3 o TS20 (554.0) o EQ4 o TS21 (387.4) o EQ8 o TS22 (587.1) o EQ8 o TS23 (175.0) o DDC1 o TS24 (234.3) o DDC2 o TS25 (352.8) o DDC3
[ EQ2 ]
C2v ENERGY= 72.4 kJ/mol ( -165.9617124 Hartree) Energy+ZPE= 75.1 kJ/mol ZPE= 0.0474759 CONNECTIONS: o TS6 (515.1) o EQ0 o TS17 (299.8) o EQ1 o TS26 (192.8) o EQ3 o TS27 (336.6) o EQ6 o UDC2 o o UDC3 o
[ EQ3 ]
Cs ENERGY= 79.6 kJ/mol ( -165.9589629 Hartree) Energy+ZPE= 81.6 kJ/mol ZPE= 0.0472345 CONNECTIONS: o TS7 (285.0) o EQ0 o TS8 (529.8) o EQ0 o TS18 (316.8) o EQ1 o TS19 (527.7) o EQ1 o TS26 (192.8) o EQ2 o TS28 (223.0) o EQ4 o TS29 (296.1) o EQ5 o TS30 (341.5) o EQ6 o TS31 (369.6) o EQ7 o UDC4 o o UDC5 o o UDC6 o o UDC7 o
[ EQ4 ]
C2v ENERGY= 112.4 kJ/mol ( -165.9464555 Hartree) Energy+ZPE= 113.1 kJ/mol ZPE= 0.0467092 CONNECTIONS: o TS9 (326.8) o EQ0 o TS20 (554.0) o EQ1 o TS28 (223.0) o EQ3 o TS32 (360.4) o EQ6 o UDC8 o o UDC9 o
[ EQ5 ]
C1 ENERGY= 119.3 kJ/mol ( -165.9438261 Hartree) Energy+ZPE= 115.0 kJ/mol ZPE= 0.0448325 CONNECTIONS: o TS10 (322.2) o EQ0 o TS11 (330.9) o EQ0 o TS29 (296.1) o EQ3 o TS33 (131.6) o EQ5 o TS34 (146.4) o EQ5 o TS35 (154.7) o EQ5 o TS36 (401.9) o EQ8 o TS37 (433.4) o EQ8 o TS38 (232.4) o DDC4 o TS39 (377.4) o DDC5 o UDC10 o o UDC11 o
[ EQ6 ]
Cs ENERGY= 182.3 kJ/mol ( -165.9198620 Hartree) Energy+ZPE= 184.5 kJ/mol ZPE= 0.0473106 CONNECTIONS: o TS27 (336.6) o EQ2 o TS30 (341.5) o EQ3 o TS32 (360.4) o EQ4 o TS40 (339.4) o EQ6 o TS41 (360.8) o EQ7 o TS42 (418.6) o EQ8 o TS43 (445.2) o EQ8 o UDC12 o o UDC13 o
[ EQ7 ]
C3v ENERGY= 231.8 kJ/mol ( -165.9009983 Hartree) Energy+ZPE= 231.0 kJ/mol ZPE= 0.0461381 CONNECTIONS: o TS31 (369.6) o EQ3 o TS41 (360.8) o EQ6 o TS44 (541.1) o DDC6 o UDC14 o
[ EQ8 ]
C1 ENERGY= 345.6 kJ/mol ( -165.8576355 Hartree) Energy+ZPE= 341.7 kJ/mol ZPE= 0.0449786 CONNECTIONS: o TS12 (393.2) o EQ0 o TS21 (387.4) o EQ1 o TS22 (587.1) o EQ1 o TS36 (401.9) o EQ5 o TS37 (433.4) o EQ5 o TS42 (418.6) o EQ6 o TS43 (445.2) o EQ6 o TS45 (490.5) o EQ8 o TS46 (517.0) o EQ8 o TS47 (487.9) o DDC7 o TS48 (623.0) o DDC8 o UDC15 o o UDC16 o
[ TS0 ] Animation
Cs ENERGY= 3.6 kJ/mol Energy+ZPE= 0.9 kJ/mol ZPE= 0.0454311 CONNECTIONS: o EQ0 o EQ0
[ TS1 ] Animation
Cs ENERGY= 63.1 kJ/mol Energy+ZPE= 59.7 kJ/mol ZPE= 0.0451834 CONNECTIONS: o EQ0 o EQ0
[ TS2 ] Animation
Cs ENERGY= 69.0 kJ/mol Energy+ZPE= 65.2 kJ/mol ZPE= 0.0449940 CONNECTIONS: o EQ0 o EQ0
[ TS3 ] Animation
C2 ENERGY= 175.7 kJ/mol Energy+ZPE= 159.3 kJ/mol ZPE= 0.0402281 CONNECTIONS: o EQ0 o EQ0
[ TS4 ] Animation
C1 ENERGY= 196.1 kJ/mol Energy+ZPE= 185.2 kJ/mol ZPE= 0.0423144 CONNECTIONS: o EQ0 o EQ1
[ TS5 ] Animation
Cs ENERGY= 250.2 kJ/mol Energy+ZPE= 240.5 kJ/mol ZPE= 0.0427525 CONNECTIONS: o EQ0 o EQ1
[ TS6 ] Animation
C1 ENERGY= 515.1 kJ/mol Energy+ZPE= 495.4 kJ/mol ZPE= 0.0389487 CONNECTIONS: o EQ0 o EQ2
[ TS7 ] Animation
C1 ENERGY= 285.0 kJ/mol Energy+ZPE= 268.4 kJ/mol ZPE= 0.0401478 CONNECTIONS: o EQ0 o EQ3
[ TS8 ] Animation
C1 ENERGY= 529.8 kJ/mol Energy+ZPE= 511.7 kJ/mol ZPE= 0.0395528 CONNECTIONS: o EQ0 o EQ3
[ TS9 ] Animation
C1 ENERGY= 326.8 kJ/mol Energy+ZPE= 312.0 kJ/mol ZPE= 0.0408042 CONNECTIONS: o EQ0 o EQ4
[ TS10 ] Animation
C1 ENERGY= 322.2 kJ/mol Energy+ZPE= 303.1 kJ/mol ZPE= 0.0391985 CONNECTIONS: o EQ0 o EQ5
[ TS11 ] Animation
C1 ENERGY= 330.9 kJ/mol Energy+ZPE= 312.2 kJ/mol ZPE= 0.0393321 CONNECTIONS: o EQ0 o EQ5
[ TS12 ] Animation
C1 ENERGY= 393.2 kJ/mol Energy+ZPE= 381.5 kJ/mol ZPE= 0.0419888 CONNECTIONS: o EQ0 o EQ8
[ TS13 ] Animation
C1 ENERGY= 328.2 kJ/mol Energy+ZPE= 297.2 kJ/mol ZPE= 0.0346558 CONNECTIONS: o EQ0 o DDC0
[ TS14 ] Animation
Cs ENERGY= 24.8 kJ/mol Energy+ZPE= 19.4 kJ/mol ZPE= 0.0444170 CONNECTIONS: o EQ1 o EQ1
[ TS15 ] Animation
Cs ENERGY= 52.0 kJ/mol Energy+ZPE= 47.7 kJ/mol ZPE= 0.0448080 CONNECTIONS: o EQ1 o EQ1
[ TS16 ] Animation
Cs ENERGY= 89.2 kJ/mol Energy+ZPE= 83.0 kJ/mol ZPE= 0.0441006 CONNECTIONS: o EQ1 o EQ1
[ TS17 ] Animation
C1 ENERGY= 299.8 kJ/mol Energy+ZPE= 281.7 kJ/mol ZPE= 0.0395748 CONNECTIONS: o EQ1 o EQ2
[ TS18 ] Animation
C1 ENERGY= 316.8 kJ/mol Energy+ZPE= 301.2 kJ/mol ZPE= 0.0405155 CONNECTIONS: o EQ1 o EQ3
[ TS19 ] Animation
C1 ENERGY= 527.7 kJ/mol Energy+ZPE= 507.3 kJ/mol ZPE= 0.0386934 CONNECTIONS: o EQ1 o EQ3
[ TS20 ] Animation
C1 ENERGY= 554.0 kJ/mol Energy+ZPE= 533.7 kJ/mol ZPE= 0.0387150 CONNECTIONS: o EQ1 o EQ4
[ TS21 ] Animation
C1 ENERGY= 387.4 kJ/mol Energy+ZPE= 378.0 kJ/mol ZPE= 0.0428750 CONNECTIONS: o EQ1 o EQ8
[ TS22 ] Animation
C1 ENERGY= 587.1 kJ/mol Energy+ZPE= 563.1 kJ/mol ZPE= 0.0373043 CONNECTIONS: o EQ1 o EQ8
[ TS23 ] Animation
Cs ENERGY= 175.0 kJ/mol Energy+ZPE= 152.5 kJ/mol ZPE= 0.0378760 CONNECTIONS: o EQ1 o DDC1
[ TS24 ] Animation
C1 ENERGY= 234.3 kJ/mol Energy+ZPE= 205.6 kJ/mol ZPE= 0.0355467 CONNECTIONS: o EQ1 o DDC2
[ TS25 ] Animation
C1 ENERGY= 352.8 kJ/mol Energy+ZPE= 319.4 kJ/mol ZPE= 0.0337358 CONNECTIONS: o EQ1 o DDC3
[ TS26 ] Animation
C1 ENERGY= 192.8 kJ/mol Energy+ZPE= 188.1 kJ/mol ZPE= 0.0446785 CONNECTIONS: o EQ2 o EQ3
[ TS27 ] Animation
C1 ENERGY= 336.6 kJ/mol Energy+ZPE= 331.0 kJ/mol ZPE= 0.0443217 CONNECTIONS: o EQ2 o EQ6
[ TS28 ] Animation
C1 ENERGY= 223.0 kJ/mol Energy+ZPE= 216.6 kJ/mol ZPE= 0.0440393 CONNECTIONS: o EQ3 o EQ4
[ TS29 ] Animation
C1 ENERGY= 296.1 kJ/mol Energy+ZPE= 280.2 kJ/mol ZPE= 0.0404137 CONNECTIONS: o EQ3 o EQ5
[ TS30 ] Animation
C1 ENERGY= 341.5 kJ/mol Energy+ZPE= 335.4 kJ/mol ZPE= 0.0441399 CONNECTIONS: o EQ3 o EQ6
[ TS31 ] Animation
C1 ENERGY= 369.6 kJ/mol Energy+ZPE= 360.9 kJ/mol ZPE= 0.0431426 CONNECTIONS: o EQ3 o EQ7
[ TS32 ] Animation
C1 ENERGY= 360.4 kJ/mol Energy+ZPE= 351.6 kJ/mol ZPE= 0.0430986 CONNECTIONS: o EQ4 o EQ6
[ TS33 ] Animation
Cs ENERGY= 131.6 kJ/mol Energy+ZPE= 125.4 kJ/mol ZPE= 0.0440975 CONNECTIONS: o EQ5 o EQ5
[ TS34 ] Animation
Cs ENERGY= 146.4 kJ/mol Energy+ZPE= 138.3 kJ/mol ZPE= 0.0433748 CONNECTIONS: o EQ5 o EQ5
[ TS35 ] Animation
Cs ENERGY= 154.7 kJ/mol Energy+ZPE= 146.6 kJ/mol ZPE= 0.0433667 CONNECTIONS: o EQ5 o EQ5
[ TS36 ] Animation
C1 ENERGY= 401.9 kJ/mol Energy+ZPE= 394.1 kJ/mol ZPE= 0.0434802 CONNECTIONS: o EQ5 o EQ8
[ TS37 ] Animation
C1 ENERGY= 433.4 kJ/mol Energy+ZPE= 422.4 kJ/mol ZPE= 0.0422746 CONNECTIONS: o EQ5 o EQ8
[ TS38 ] Animation
Cs ENERGY= 232.4 kJ/mol Energy+ZPE= 209.4 kJ/mol ZPE= 0.0377166 CONNECTIONS: o EQ5 o DDC4
[ TS39 ] Animation
Cs ENERGY= 377.4 kJ/mol Energy+ZPE= 341.1 kJ/mol ZPE= 0.0326422 CONNECTIONS: o EQ5 o DDC5
[ TS40 ] Animation
C2 ENERGY= 339.4 kJ/mol Energy+ZPE= 335.1 kJ/mol ZPE= 0.0448034 CONNECTIONS: o EQ6 o EQ6
[ TS41 ] Animation
Cs ENERGY= 360.8 kJ/mol Energy+ZPE= 354.4 kJ/mol ZPE= 0.0440402 CONNECTIONS: o EQ6 o EQ7
[ TS42 ] Animation
C1 ENERGY= 418.6 kJ/mol Energy+ZPE= 404.6 kJ/mol ZPE= 0.0411281 CONNECTIONS: o EQ6 o EQ8
[ TS43 ] Animation
C1 ENERGY= 445.2 kJ/mol Energy+ZPE= 429.9 kJ/mol ZPE= 0.0406328 CONNECTIONS: o EQ6 o EQ8
[ TS44 ] Animation
Cs ENERGY= 541.1 kJ/mol Energy+ZPE= 511.3 kJ/mol ZPE= 0.0350912 CONNECTIONS: o EQ7 o DDC6
[ TS45 ] Animation
Cs ENERGY= 490.5 kJ/mol Energy+ZPE= 477.1 kJ/mol ZPE= 0.0413477 CONNECTIONS: o EQ8 o EQ8
[ TS46 ] Animation
Cs ENERGY= 517.0 kJ/mol Energy+ZPE= 509.2 kJ/mol ZPE= 0.0435035 CONNECTIONS: o EQ8 o EQ8
[ TS47 ] Animation
C1 ENERGY= 487.9 kJ/mol Energy+ZPE= 456.6 kJ/mol ZPE= 0.0345203 CONNECTIONS: o EQ8 o DDC7
[ TS48 ] Animation
C1 ENERGY= 623.0 kJ/mol Energy+ZPE= 596.5 kJ/mol ZPE= 0.0363630 CONNECTIONS: o EQ8 o DDC8
[ DDC0 ] C1 ENERGY= 90.4 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS13 o EQ0
[ DDC1 ] Cs ENERGY= -201.7 kJ/mol FRAGMENTS: H3N N2 CONNECTIONS: o TS23 o EQ1
[ DDC2 ] C1 ENERGY= 83.1 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS24 o EQ1
[ DDC3 ] C1 ENERGY= 91.7 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS25 o EQ1
[ DDC4 ] Cs ENERGY= -194.7 kJ/mol FRAGMENTS: H3N N2 CONNECTIONS: o TS38 o EQ5
[ DDC5 ] Cs ENERGY= 84.4 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS39 o EQ5
[ DDC6 ] Cs ENERGY= 477.0 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS44 o EQ7
[ DDC7 ] C1 ENERGY= 262.0 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS47 o EQ8
[ DDC8 ] C1 ENERGY= 265.9 kJ/mol FRAGMENTS: HN3 H H CONNECTIONS: o TS48 o EQ8
[ UDC0 ] C1 ENERGY= 414.0 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ0 o
[ UDC1 ] C1 ENERGY= 507.1 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ0 o
[ UDC2 ] C2 ENERGY= 511.1 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ2 o
[ UDC3 ] Cs ENERGY= 585.9 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ2 o
[ UDC4 ] C1 ENERGY= 476.1 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ3 o
[ UDC5 ] Cs ENERGY= 534.1 kJ/mol FRAGMENTS: HN H2N2 CONNECTIONS: o EQ3 o
[ UDC6 ] Cs ENERGY= 550.9 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ3 o
[ UDC7 ] Cs ENERGY= 560.7 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ3 o
[ UDC8 ] C2 ENERGY= 443.1 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ4 o
[ UDC9 ] Cs ENERGY= 586.1 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ4 o
[ UDC10 ] C1 ENERGY= 395.5 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ5 o
[ UDC11 ] C1 ENERGY= 588.3 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ5 o
[ UDC12 ] C1 ENERGY= 606.3 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ6 o
[ UDC13 ] Cs ENERGY= 624.8 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ6 o
[ UDC14 ] Cs ENERGY= 629.3 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ7 o
[ UDC15 ] C1 ENERGY= 626.8 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ8 o
[ UDC16 ] C1 ENERGY= 664.8 kJ/mol FRAGMENTS: H2N3 H CONNECTIONS: o EQ8 o

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