Reaction Routes of
H3NO
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ5 TS15
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
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
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
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
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
C1 ENERGY= 35.0 kJ/mol
Energy+ZPE= 32.0 kJ/mol ZPE= 0.0391304
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 57.3 kJ/mol
Energy+ZPE= 53.3 kJ/mol ZPE= 0.0387789
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 226.5 kJ/mol
Energy+ZPE= 213.7 kJ/mol ZPE= 0.0353952
CONNECTIONS:
o EQ0 o EQ2
C1 ENERGY= 290.1 kJ/mol
Energy+ZPE= 273.6 kJ/mol ZPE= 0.0339854
CONNECTIONS:
o EQ0 o EQ3
C1 ENERGY= 542.0 kJ/mol
Energy+ZPE= 514.1 kJ/mol ZPE= 0.0296434
CONNECTIONS:
o EQ0 o EQ3
C1 ENERGY= 374.0 kJ/mol
Energy+ZPE= 342.6 kJ/mol ZPE= 0.0283399
CONNECTIONS:
o EQ0 o DDC0
C1 ENERGY= 481.7 kJ/mol
Energy+ZPE= 452.0 kJ/mol ZPE= 0.0289726
CONNECTIONS:
o EQ0 o DDC1
C1 ENERGY= 497.3 kJ/mol
Energy+ZPE= 464.8 kJ/mol ZPE= 0.0279119
CONNECTIONS:
o EQ0 o DDC2
C1 ENERGY= 314.8 kJ/mol
Energy+ZPE= 296.5 kJ/mol ZPE= 0.0333061
CONNECTIONS:
o EQ1 o EQ3
C1 ENERGY= 324.5 kJ/mol
Energy+ZPE= 297.0 kJ/mol ZPE= 0.0298159
CONNECTIONS:
o EQ2 o DDC3
C1 ENERGY= 309.2 kJ/mol
Energy+ZPE= 296.6 kJ/mol ZPE= 0.0354879
CONNECTIONS:
o EQ3 o EQ4
Cs ENERGY= 320.7 kJ/mol
Energy+ZPE= 306.7 kJ/mol ZPE= 0.0349631
CONNECTIONS:
o EQ3 o EQ4
C1 ENERGY= 435.6 kJ/mol
Energy+ZPE= 408.2 kJ/mol ZPE= 0.0298386
CONNECTIONS:
o EQ3 o DDC4
C1 ENERGY= 864.9 kJ/mol
Energy+ZPE= 828.0 kJ/mol ZPE= 0.0262208
CONNECTIONS:
o EQ3 o DDC5
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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