Reaction Routes of
H2N2
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ3 TS4
[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ TS0 ] Animation
Cs ENERGY= 222.3 kJ/mol Energy+ZPE= 211.0 kJ/mol ZPE= 0.0240655 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
Cs ENERGY= 328.7 kJ/mol Energy+ZPE= 307.9 kJ/mol ZPE= 0.0204276 CONNECTIONS: o EQ0 o EQ2
[ TS2 ] Animation
C1 ENERGY= 421.5 kJ/mol Energy+ZPE= 400.2 kJ/mol ZPE= 0.0202474 CONNECTIONS: o EQ1 o EQ2
[ TS3 ] Animation
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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