Reaction Routes of
H2N2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ3 TS4
C2h ENERGY= 0.0 kJ/mol ( -110.6374145 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0283607
CONNECTIONS:
o TS0 (222.3) o EQ1
o TS1 (328.7) o EQ2
o UDC0 o
o UDC1 o
C2v ENERGY= 24.9 kJ/mol ( -110.6279214 Hartree)
Energy+ZPE= 22.9 kJ/mol ZPE= 0.0275950
CONNECTIONS:
o TS0 (222.3) o EQ0
o TS2 (421.5) o EQ2
o UDC2 o
o UDC3 o
C2v ENERGY= 93.8 kJ/mol ( -110.6016711 Hartree)
Energy+ZPE= 89.1 kJ/mol ZPE= 0.0265646
CONNECTIONS:
o TS1 (328.7) o EQ0
o TS2 (421.5) o EQ1
o TS3 (340.6) o DDC0
o UDC4 o
o UDC5 o
Cs ENERGY= 222.3 kJ/mol
Energy+ZPE= 211.0 kJ/mol ZPE= 0.0240655
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 328.7 kJ/mol
Energy+ZPE= 307.9 kJ/mol ZPE= 0.0204276
CONNECTIONS:
o EQ0 o EQ2
C1 ENERGY= 421.5 kJ/mol
Energy+ZPE= 400.2 kJ/mol ZPE= 0.0202474
CONNECTIONS:
o EQ1 o EQ2
Cs ENERGY= 340.6 kJ/mol
Energy+ZPE= 315.9 kJ/mol ZPE= 0.0189662
CONNECTIONS:
o EQ2 o DDC0
[ DDC0 ]
Cs ENERGY= -155.4 kJ/mol
FRAGMENTS:
N2 H H
CONNECTIONS:
o TS3 o EQ2
[ UDC0 ]
Cs ENERGY= 360.1 kJ/mol
FRAGMENTS:
HN2 H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
C2h ENERGY= 781.1 kJ/mol
FRAGMENTS:
HN HN
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 355.2 kJ/mol
FRAGMENTS:
HN2 H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
C2v ENERGY= 806.1 kJ/mol
FRAGMENTS:
HN HN
CONNECTIONS:
o EQ1 o
[ UDC4 ]
Cs ENERGY= 349.7 kJ/mol
FRAGMENTS:
HN2 H
CONNECTIONS:
o EQ2 o
[ UDC5 ]
Cs ENERGY= 778.7 kJ/mol
FRAGMENTS:
N H2N
CONNECTIONS:
o EQ2 o
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