Reaction Routes of
H3NO
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ5 TS15
[ EQ0 ]
Cs ENERGY= 0.0 kJ/mol ( -131.7049269 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0402862 CONNECTIONS: o TS0 ( 35.0) o EQ1 o TS1 ( 57.3) o EQ1 o TS2 (226.5) o EQ2 o TS3 (290.1) o EQ3 o TS4 (542.0) o EQ3 o TS5 (374.0) o DDC0 o TS6 (481.7) o DDC1 o TS7 (497.3) o DDC2 o UDC0 o o UDC1 o
[ EQ1 ]
Cs ENERGY= 23.9 kJ/mol ( -131.6958183 Hartree) Energy+ZPE= 22.8 kJ/mol ZPE= 0.0398797 CONNECTIONS: o TS0 ( 35.0) o EQ0 o TS1 ( 57.3) o EQ0 o TS8 (314.8) o EQ3 o UDC2 o o UDC3 o
[ EQ2 ]
C3v ENERGY= 115.4 kJ/mol ( -131.6609585 Hartree) Energy+ZPE= 114.6 kJ/mol ZPE= 0.0399637 CONNECTIONS: o TS2 (226.5) o EQ0 o TS9 (324.5) o DDC3 o UDC4 o
[ EQ3 ]
Cs ENERGY= 281.5 kJ/mol ( -131.5977002 Hartree) Energy+ZPE= 271.5 kJ/mol ZPE= 0.0364728 CONNECTIONS: o TS3 (290.1) o EQ0 o TS4 (542.0) o EQ0 o TS8 (314.8) o EQ1 o TS10 (309.2) o EQ4 o TS11 (320.7) o EQ4 o TS12 (435.6) o DDC4 o TS13 (864.9) o DDC5 o UDC5 o
[ EQ4 ]
Cs ENERGY= 306.7 kJ/mol ( -131.5881107 Hartree) Energy+ZPE= 295.5 kJ/mol ZPE= 0.0360362 CONNECTIONS: o TS10 (309.2) o EQ3 o TS11 (320.7) o EQ3 o TS14 (458.8) o DDC6 o UDC6 o
[ TS0 ] Animation
C1 ENERGY= 35.0 kJ/mol Energy+ZPE= 32.0 kJ/mol ZPE= 0.0391304 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
Cs ENERGY= 57.3 kJ/mol Energy+ZPE= 53.3 kJ/mol ZPE= 0.0387789 CONNECTIONS: o EQ0 o EQ1
[ TS2 ] Animation
Cs ENERGY= 226.5 kJ/mol Energy+ZPE= 213.7 kJ/mol ZPE= 0.0353952 CONNECTIONS: o EQ0 o EQ2
[ TS3 ] Animation
C1 ENERGY= 290.1 kJ/mol Energy+ZPE= 273.6 kJ/mol ZPE= 0.0339854 CONNECTIONS: o EQ0 o EQ3
[ TS4 ] Animation
C1 ENERGY= 542.0 kJ/mol Energy+ZPE= 514.1 kJ/mol ZPE= 0.0296434 CONNECTIONS: o EQ0 o EQ3
[ TS5 ] Animation
C1 ENERGY= 374.0 kJ/mol Energy+ZPE= 342.6 kJ/mol ZPE= 0.0283399 CONNECTIONS: o EQ0 o DDC0
[ TS6 ] Animation
C1 ENERGY= 481.7 kJ/mol Energy+ZPE= 452.0 kJ/mol ZPE= 0.0289726 CONNECTIONS: o EQ0 o DDC1
[ TS7 ] Animation
C1 ENERGY= 497.3 kJ/mol Energy+ZPE= 464.8 kJ/mol ZPE= 0.0279119 CONNECTIONS: o EQ0 o DDC2
[ TS8 ] Animation
C1 ENERGY= 314.8 kJ/mol Energy+ZPE= 296.5 kJ/mol ZPE= 0.0333061 CONNECTIONS: o EQ1 o EQ3
[ TS9 ] Animation
C1 ENERGY= 324.5 kJ/mol Energy+ZPE= 297.0 kJ/mol ZPE= 0.0298159 CONNECTIONS: o EQ2 o DDC3
[ TS10 ] Animation
C1 ENERGY= 309.2 kJ/mol Energy+ZPE= 296.6 kJ/mol ZPE= 0.0354879 CONNECTIONS: o EQ3 o EQ4
[ TS11 ] Animation
Cs ENERGY= 320.7 kJ/mol Energy+ZPE= 306.7 kJ/mol ZPE= 0.0349631 CONNECTIONS: o EQ3 o EQ4
[ TS12 ] Animation
C1 ENERGY= 435.6 kJ/mol Energy+ZPE= 408.2 kJ/mol ZPE= 0.0298386 CONNECTIONS: o EQ3 o DDC4
[ TS13 ] Animation
C1 ENERGY= 864.9 kJ/mol Energy+ZPE= 828.0 kJ/mol ZPE= 0.0262208 CONNECTIONS: o EQ3 o DDC5
[ TS14 ] Animation
C1 ENERGY= 458.8 kJ/mol Energy+ZPE= 430.2 kJ/mol ZPE= 0.0293801 CONNECTIONS: o EQ4 o DDC6
[ DDC0 ] C1 ENERGY= 336.4 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS5 o EQ0
[ DDC1 ] C1 ENERGY= 171.2 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS6 o EQ0
[ DDC2 ] C1 ENERGY= 162.2 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS7 o EQ0
[ DDC3 ] C1 ENERGY= 160.7 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS9 o EQ2
[ DDC4 ] C1 ENERGY= 164.0 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS12 o EQ3
[ DDC5 ] C1 ENERGY= 366.9 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o TS13 o EQ3
[ DDC6 ] C1 ENERGY= 164.9 kJ/mol FRAGMENTS: HNO H H CONNECTIONS: o TS14 o EQ4
[ UDC0 ] C1 ENERGY= 341.0 kJ/mol FRAGMENTS: H2N HO CONNECTIONS: o EQ0 o
[ UDC1 ] C1 ENERGY= 414.0 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o EQ0 o
[ UDC2 ] Cs ENERGY= 428.8 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o EQ1 o
[ UDC3 ] C1 ENERGY= 435.7 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o EQ1 o
[ UDC4 ] C3v ENERGY= 422.5 kJ/mol FRAGMENTS: H3N O CONNECTIONS: o EQ2 o
[ UDC5 ] Cs ENERGY= 738.8 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o EQ3 o
[ UDC6 ] Cs ENERGY= 731.7 kJ/mol FRAGMENTS: H2NO H CONNECTIONS: o EQ4 o

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