Reaction Routes of
H2CO
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ5 TS10
[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ EQ3 ]
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
[ EQ4 ]
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
[ TS0 ] Animation
Cs ENERGY= 380.9 kJ/mol Energy+ZPE= 364.6 kJ/mol ZPE= 0.0206073 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
Cs ENERGY= 374.1 kJ/mol Energy+ZPE= 352.3 kJ/mol ZPE= 0.0185346 CONNECTIONS: o EQ0 o DDC0
[ TS2 ] Animation
C1 ENERGY= 368.8 kJ/mol Energy+ZPE= 356.7 kJ/mol ZPE= 0.0222381 CONNECTIONS: o EQ1 o EQ2
[ TS3 ] Animation
Cs ENERGY= 514.0 kJ/mol Energy+ZPE= 502.7 kJ/mol ZPE= 0.0225327 CONNECTIONS: o EQ1 o EQ2
[ TS4 ] Animation
C1 ENERGY= 749.9 kJ/mol Energy+ZPE= 735.1 kJ/mol ZPE= 0.0211902 CONNECTIONS: o EQ1 o EQ3
[ TS5 ] Animation
Cs ENERGY= 750.1 kJ/mol Energy+ZPE= 717.8 kJ/mol ZPE= 0.0145355 CONNECTIONS: o EQ1 o EQ3
[ TS6 ] Animation
Cs ENERGY= 493.9 kJ/mol Energy+ZPE= 466.9 kJ/mol ZPE= 0.0165615 CONNECTIONS: o EQ2 o DDC1
[ TS7 ] Animation
C2v ENERGY= 722.2 kJ/mol Energy+ZPE= 692.8 kJ/mol ZPE= 0.0156337 CONNECTIONS: o EQ3 o EQ3
[ TS8 ] Animation
Cs ENERGY= 697.6 kJ/mol Energy+ZPE= 670.1 kJ/mol ZPE= 0.0163470 CONNECTIONS: o EQ3 o DDC2
[ TS9 ] Animation
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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