Reaction Routes of
H2CO
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ5 TS10
C2v ENERGY= 0.0 kJ/mol ( -114.5004730 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0268302
CONNECTIONS:
o TS0 (380.9) o EQ1
o TS1 (374.1) o DDC0
o UDC0 o
o UDC1 o
Cs ENERGY= 239.8 kJ/mol ( -114.4091362 Hartree)
Energy+ZPE= 239.0 kJ/mol ZPE= 0.0265424
CONNECTIONS:
o TS0 (380.9) o EQ0
o TS2 (368.8) o EQ2
o TS3 (514.0) o EQ2
o TS4 (749.9) o EQ3
o TS5 (750.1) o EQ3
o UDC2 o
o UDC3 o
o UDC4 o
Cs ENERGY= 260.8 kJ/mol ( -114.4011520 Hartree)
Energy+ZPE= 257.5 kJ/mol ZPE= 0.0255857
CONNECTIONS:
o TS2 (368.8) o EQ1
o TS3 (514.0) o EQ1
o TS6 (493.9) o DDC1
o UDC5 o
o UDC6 o
Cs ENERGY= 677.6 kJ/mol ( -114.2424067 Hartree)
Energy+ZPE= 691.6 kJ/mol ZPE= 0.0321743
CONNECTIONS:
o TS4 (749.9) o EQ1
o TS5 (750.1) o EQ1
o TS7 (722.2) o EQ3
o TS8 (697.6) o DDC2
o UDC7 o
Cs ENERGY= 765.1 kJ/mol ( -114.2090460 Hartree)
Energy+ZPE= 758.7 kJ/mol ZPE= 0.0244075
CONNECTIONS:
o TS9 (796.3) o EQ4
Cs ENERGY= 380.9 kJ/mol
Energy+ZPE= 364.6 kJ/mol ZPE= 0.0206073
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 374.1 kJ/mol
Energy+ZPE= 352.3 kJ/mol ZPE= 0.0185346
CONNECTIONS:
o EQ0 o DDC0
C1 ENERGY= 368.8 kJ/mol
Energy+ZPE= 356.7 kJ/mol ZPE= 0.0222381
CONNECTIONS:
o EQ1 o EQ2
Cs ENERGY= 514.0 kJ/mol
Energy+ZPE= 502.7 kJ/mol ZPE= 0.0225327
CONNECTIONS:
o EQ1 o EQ2
C1 ENERGY= 749.9 kJ/mol
Energy+ZPE= 735.1 kJ/mol ZPE= 0.0211902
CONNECTIONS:
o EQ1 o EQ3
Cs ENERGY= 750.1 kJ/mol
Energy+ZPE= 717.8 kJ/mol ZPE= 0.0145355
CONNECTIONS:
o EQ1 o EQ3
Cs ENERGY= 493.9 kJ/mol
Energy+ZPE= 466.9 kJ/mol ZPE= 0.0165615
CONNECTIONS:
o EQ2 o DDC1
C2v ENERGY= 722.2 kJ/mol
Energy+ZPE= 692.8 kJ/mol ZPE= 0.0156337
CONNECTIONS:
o EQ3 o EQ3
Cs ENERGY= 697.6 kJ/mol
Energy+ZPE= 670.1 kJ/mol ZPE= 0.0163470
CONNECTIONS:
o EQ3 o DDC2
C2v ENERGY= 796.3 kJ/mol
Energy+ZPE= 784.9 kJ/mol ZPE= 0.0224835
CONNECTIONS:
o EQ4 o EQ4
[ DDC0 ]
Cs ENERGY= 52.5 kJ/mol
FRAGMENTS:
CO H H
CONNECTIONS:
o TS1 o EQ0
[ DDC1 ]
Cs ENERGY= 80.6 kJ/mol
FRAGMENTS:
CO H H
CONNECTIONS:
o TS6 o EQ2
[ DDC2 ]
Dooh ENERGY= 0.0 kJ/mol
FRAGMENTS:
H2CO
CONNECTIONS:
o TS8 o EQ3
[ UDC0 ]
Cs ENERGY= 446.3 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ0 o
[ UDC1 ]
C2v ENERGY= 1002.1 kJ/mol
FRAGMENTS:
H2C O
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 543.3 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
Cs ENERGY= 642.1 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ1 o
[ UDC4 ]
Cs ENERGY= 822.9 kJ/mol
FRAGMENTS:
HC HO
CONNECTIONS:
o EQ1 o
[ UDC5 ]
Cs ENERGY= 527.3 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ2 o
[ UDC6 ]
Cs ENERGY= 625.9 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ2 o
[ UDC7 ]
Cs ENERGY= 732.1 kJ/mol
FRAGMENTS:
HCO H
CONNECTIONS:
o EQ3 o
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