Reaction Routes of
H3N3
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ9 TS49
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
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
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
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
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
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
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
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
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
Cs ENERGY= 3.6 kJ/mol
Energy+ZPE= 0.9 kJ/mol ZPE= 0.0454311
CONNECTIONS:
o EQ0 o EQ0
Cs ENERGY= 63.1 kJ/mol
Energy+ZPE= 59.7 kJ/mol ZPE= 0.0451834
CONNECTIONS:
o EQ0 o EQ0
Cs ENERGY= 69.0 kJ/mol
Energy+ZPE= 65.2 kJ/mol ZPE= 0.0449940
CONNECTIONS:
o EQ0 o EQ0
C2 ENERGY= 175.7 kJ/mol
Energy+ZPE= 159.3 kJ/mol ZPE= 0.0402281
CONNECTIONS:
o EQ0 o EQ0
C1 ENERGY= 196.1 kJ/mol
Energy+ZPE= 185.2 kJ/mol ZPE= 0.0423144
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 250.2 kJ/mol
Energy+ZPE= 240.5 kJ/mol ZPE= 0.0427525
CONNECTIONS:
o EQ0 o EQ1
C1 ENERGY= 515.1 kJ/mol
Energy+ZPE= 495.4 kJ/mol ZPE= 0.0389487
CONNECTIONS:
o EQ0 o EQ2
C1 ENERGY= 285.0 kJ/mol
Energy+ZPE= 268.4 kJ/mol ZPE= 0.0401478
CONNECTIONS:
o EQ0 o EQ3
C1 ENERGY= 529.8 kJ/mol
Energy+ZPE= 511.7 kJ/mol ZPE= 0.0395528
CONNECTIONS:
o EQ0 o EQ3
C1 ENERGY= 326.8 kJ/mol
Energy+ZPE= 312.0 kJ/mol ZPE= 0.0408042
CONNECTIONS:
o EQ0 o EQ4
C1 ENERGY= 322.2 kJ/mol
Energy+ZPE= 303.1 kJ/mol ZPE= 0.0391985
CONNECTIONS:
o EQ0 o EQ5
C1 ENERGY= 330.9 kJ/mol
Energy+ZPE= 312.2 kJ/mol ZPE= 0.0393321
CONNECTIONS:
o EQ0 o EQ5
C1 ENERGY= 393.2 kJ/mol
Energy+ZPE= 381.5 kJ/mol ZPE= 0.0419888
CONNECTIONS:
o EQ0 o EQ8
C1 ENERGY= 328.2 kJ/mol
Energy+ZPE= 297.2 kJ/mol ZPE= 0.0346558
CONNECTIONS:
o EQ0 o DDC0
Cs ENERGY= 24.8 kJ/mol
Energy+ZPE= 19.4 kJ/mol ZPE= 0.0444170
CONNECTIONS:
o EQ1 o EQ1
Cs ENERGY= 52.0 kJ/mol
Energy+ZPE= 47.7 kJ/mol ZPE= 0.0448080
CONNECTIONS:
o EQ1 o EQ1
Cs ENERGY= 89.2 kJ/mol
Energy+ZPE= 83.0 kJ/mol ZPE= 0.0441006
CONNECTIONS:
o EQ1 o EQ1
C1 ENERGY= 299.8 kJ/mol
Energy+ZPE= 281.7 kJ/mol ZPE= 0.0395748
CONNECTIONS:
o EQ1 o EQ2
C1 ENERGY= 316.8 kJ/mol
Energy+ZPE= 301.2 kJ/mol ZPE= 0.0405155
CONNECTIONS:
o EQ1 o EQ3
C1 ENERGY= 527.7 kJ/mol
Energy+ZPE= 507.3 kJ/mol ZPE= 0.0386934
CONNECTIONS:
o EQ1 o EQ3
C1 ENERGY= 554.0 kJ/mol
Energy+ZPE= 533.7 kJ/mol ZPE= 0.0387150
CONNECTIONS:
o EQ1 o EQ4
C1 ENERGY= 387.4 kJ/mol
Energy+ZPE= 378.0 kJ/mol ZPE= 0.0428750
CONNECTIONS:
o EQ1 o EQ8
C1 ENERGY= 587.1 kJ/mol
Energy+ZPE= 563.1 kJ/mol ZPE= 0.0373043
CONNECTIONS:
o EQ1 o EQ8
Cs ENERGY= 175.0 kJ/mol
Energy+ZPE= 152.5 kJ/mol ZPE= 0.0378760
CONNECTIONS:
o EQ1 o DDC1
C1 ENERGY= 234.3 kJ/mol
Energy+ZPE= 205.6 kJ/mol ZPE= 0.0355467
CONNECTIONS:
o EQ1 o DDC2
C1 ENERGY= 352.8 kJ/mol
Energy+ZPE= 319.4 kJ/mol ZPE= 0.0337358
CONNECTIONS:
o EQ1 o DDC3
C1 ENERGY= 192.8 kJ/mol
Energy+ZPE= 188.1 kJ/mol ZPE= 0.0446785
CONNECTIONS:
o EQ2 o EQ3
C1 ENERGY= 336.6 kJ/mol
Energy+ZPE= 331.0 kJ/mol ZPE= 0.0443217
CONNECTIONS:
o EQ2 o EQ6
C1 ENERGY= 223.0 kJ/mol
Energy+ZPE= 216.6 kJ/mol ZPE= 0.0440393
CONNECTIONS:
o EQ3 o EQ4
C1 ENERGY= 296.1 kJ/mol
Energy+ZPE= 280.2 kJ/mol ZPE= 0.0404137
CONNECTIONS:
o EQ3 o EQ5
C1 ENERGY= 341.5 kJ/mol
Energy+ZPE= 335.4 kJ/mol ZPE= 0.0441399
CONNECTIONS:
o EQ3 o EQ6
C1 ENERGY= 369.6 kJ/mol
Energy+ZPE= 360.9 kJ/mol ZPE= 0.0431426
CONNECTIONS:
o EQ3 o EQ7
C1 ENERGY= 360.4 kJ/mol
Energy+ZPE= 351.6 kJ/mol ZPE= 0.0430986
CONNECTIONS:
o EQ4 o EQ6
Cs ENERGY= 131.6 kJ/mol
Energy+ZPE= 125.4 kJ/mol ZPE= 0.0440975
CONNECTIONS:
o EQ5 o EQ5
Cs ENERGY= 146.4 kJ/mol
Energy+ZPE= 138.3 kJ/mol ZPE= 0.0433748
CONNECTIONS:
o EQ5 o EQ5
Cs ENERGY= 154.7 kJ/mol
Energy+ZPE= 146.6 kJ/mol ZPE= 0.0433667
CONNECTIONS:
o EQ5 o EQ5
C1 ENERGY= 401.9 kJ/mol
Energy+ZPE= 394.1 kJ/mol ZPE= 0.0434802
CONNECTIONS:
o EQ5 o EQ8
C1 ENERGY= 433.4 kJ/mol
Energy+ZPE= 422.4 kJ/mol ZPE= 0.0422746
CONNECTIONS:
o EQ5 o EQ8
Cs ENERGY= 232.4 kJ/mol
Energy+ZPE= 209.4 kJ/mol ZPE= 0.0377166
CONNECTIONS:
o EQ5 o DDC4
Cs ENERGY= 377.4 kJ/mol
Energy+ZPE= 341.1 kJ/mol ZPE= 0.0326422
CONNECTIONS:
o EQ5 o DDC5
C2 ENERGY= 339.4 kJ/mol
Energy+ZPE= 335.1 kJ/mol ZPE= 0.0448034
CONNECTIONS:
o EQ6 o EQ6
Cs ENERGY= 360.8 kJ/mol
Energy+ZPE= 354.4 kJ/mol ZPE= 0.0440402
CONNECTIONS:
o EQ6 o EQ7
C1 ENERGY= 418.6 kJ/mol
Energy+ZPE= 404.6 kJ/mol ZPE= 0.0411281
CONNECTIONS:
o EQ6 o EQ8
C1 ENERGY= 445.2 kJ/mol
Energy+ZPE= 429.9 kJ/mol ZPE= 0.0406328
CONNECTIONS:
o EQ6 o EQ8
Cs ENERGY= 541.1 kJ/mol
Energy+ZPE= 511.3 kJ/mol ZPE= 0.0350912
CONNECTIONS:
o EQ7 o DDC6
Cs ENERGY= 490.5 kJ/mol
Energy+ZPE= 477.1 kJ/mol ZPE= 0.0413477
CONNECTIONS:
o EQ8 o EQ8
Cs ENERGY= 517.0 kJ/mol
Energy+ZPE= 509.2 kJ/mol ZPE= 0.0435035
CONNECTIONS:
o EQ8 o EQ8
C1 ENERGY= 487.9 kJ/mol
Energy+ZPE= 456.6 kJ/mol ZPE= 0.0345203
CONNECTIONS:
o EQ8 o DDC7
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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