Reaction Routes of
H6C2O
Explored by
_
G_
R_
R_
M
at the Level of
RHF/6-31+G*
© 2009 Koichi OHNO
Cs ENERGY= 0.0 kJ/mol ( -154.0816513 Hartree)
CONNECTIONS:
o TS0 ( 14.9) o EQ0
o TS1 (498.7) o EQ0
o TS2 ( 5.5) o EQ1
o TS3 (647.1) o EQ2
o TS4 (611.7) o EQ3
o TS5 (382.8) o DDC0
o TS6 (418.1) o DDC1
o TS7 (445.8) o DDC2
o TS8 (496.3) o DDC3
o TS9 (542.2) o DDC4
o TS10(647.6) o DDC5
o UDC0 o
o UDC1 o
o UDC2 o
C1 ENERGY= 1.3 kJ/mol ( -154.0811406 Hartree)
CONNECTIONS:
o TS2 ( 5.5) o EQ0
o TS11( 7.6) o EQ1
o TS12( 16.9) o EQ1
o TS13(500.9) o EQ1
o TS14(420.1) o DDC6
o TS15(431.0) o DDC7
o TS16(469.3) o DDC8
o TS17(471.7) o DDC9
o TS18(481.5) o DDC10
o TS19(485.6) o DDC11
o TS20(503.0) o DDC12
o TS21(509.9) o DDC13
o TS22(522.0) o DDC14
o TS23(566.5) o DDC15
o UDC3 o
o UDC4 o
o UDC5 o
C2v ENERGY= 32.1 kJ/mol ( -154.0694307 Hartree)
CONNECTIONS:
o TS3 (647.1) o EQ0
o TS24( 42.4) o EQ2
o TS25(461.2) o EQ3
o TS26(474.2) o DDC16
o TS27(481.5) o DDC17
o UDC6 o
o UDC7 o
C1 ENERGY= 396.5 kJ/mol ( -153.9306310 Hartree)
CONNECTIONS:
o TS4 (611.7) o EQ0
o TS25(461.2) o EQ2
o TS28(403.0) o EQ3
o TS29(403.3) o EQ3
o TS30(482.8) o EQ3
o TS31(912.9) o EQ3
[ TS0 ]
Cs ENERGY= 14.9 kJ/mol
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ]
C2v ENERGY= 498.7 kJ/mol
CONNECTIONS:
o EQ0 o EQ0
[ TS2 ]
C1 ENERGY= 5.5 kJ/mol
CONNECTIONS:
o EQ0 o EQ1
[ TS3 ]
Cs ENERGY= 647.1 kJ/mol
CONNECTIONS:
o EQ0 o EQ2
[ TS4 ]
C1 ENERGY= 611.7 kJ/mol
CONNECTIONS:
o EQ0 o EQ3
[ TS5 ]
C1 ENERGY= 382.8 kJ/mol
CONNECTIONS:
o EQ0 o DDC0
[ TS6 ]
C1 ENERGY= 418.1 kJ/mol
CONNECTIONS:
o EQ0 o DDC1
[ TS7 ]
C1 ENERGY= 445.8 kJ/mol
CONNECTIONS:
o EQ0 o DDC2
[ TS8 ]
C1 ENERGY= 496.3 kJ/mol
CONNECTIONS:
o EQ0 o DDC3
[ TS9 ]
C1 ENERGY= 542.2 kJ/mol
CONNECTIONS:
o EQ0 o DDC4
[ TS10 ]
C1 ENERGY= 647.6 kJ/mol
CONNECTIONS:
o EQ0 o DDC5
[ TS11 ]
Cs ENERGY= 7.6 kJ/mol
CONNECTIONS:
o EQ1 o EQ1
[ TS12 ]
C1 ENERGY= 16.9 kJ/mol
CONNECTIONS:
o EQ1 o EQ1
[ TS13 ]
Cs ENERGY= 500.9 kJ/mol
CONNECTIONS:
o EQ1 o EQ1
[ TS14 ]
C1 ENERGY= 420.1 kJ/mol
CONNECTIONS:
o EQ1 o DDC6
[ TS15 ]
C1 ENERGY= 431.0 kJ/mol
CONNECTIONS:
o EQ1 o DDC7
[ TS16 ]
C1 ENERGY= 469.3 kJ/mol
CONNECTIONS:
o EQ1 o DDC8
[ TS17 ]
C1 ENERGY= 471.7 kJ/mol
CONNECTIONS:
o EQ1 o DDC9
[ TS18 ]
C1 ENERGY= 481.5 kJ/mol
CONNECTIONS:
o EQ1 o DDC10
[ TS19 ]
C1 ENERGY= 485.6 kJ/mol
CONNECTIONS:
o EQ1 o DDC11
[ TS20 ]
C1 ENERGY= 503.0 kJ/mol
CONNECTIONS:
o EQ1 o DDC12
[ TS21 ]
C1 ENERGY= 509.9 kJ/mol
CONNECTIONS:
o EQ1 o DDC13
[ TS22 ]
Cs ENERGY= 522.0 kJ/mol
CONNECTIONS:
o EQ1 o DDC14
[ TS23 ]
C1 ENERGY= 566.5 kJ/mol
CONNECTIONS:
o EQ1 o DDC15
[ TS24 ]
Cs ENERGY= 42.4 kJ/mol
CONNECTIONS:
o EQ2 o EQ2
[ TS25 ]
C1 ENERGY= 461.2 kJ/mol
CONNECTIONS:
o EQ2 o EQ3
[ TS26 ]
C1 ENERGY= 474.2 kJ/mol
CONNECTIONS:
o EQ2 o DDC16
[ TS27 ]
C1 ENERGY= 481.5 kJ/mol
CONNECTIONS:
o EQ2 o DDC17
[ TS28 ]
Cs ENERGY= 403.0 kJ/mol
CONNECTIONS:
o EQ3 o EQ3
[ TS29 ]
C1 ENERGY= 403.3 kJ/mol
CONNECTIONS:
o EQ3 o EQ3
[ TS30 ]
C1 ENERGY= 482.8 kJ/mol
CONNECTIONS:
o EQ3 o EQ3
[ TS31 ]
Cs ENERGY= 912.9 kJ/mol
CONNECTIONS:
o EQ3 o EQ3
[ TS32 ]
C1 ENERGY= 413.7 kJ/mol
CONNECTIONS:
o DDC19 o DDC18
[ TS33 ]
Cs ENERGY= 448.9 kJ/mol
CONNECTIONS:
o DDC21 o DDC20
[ TS34 ]
Cs ENERGY= 870.6 kJ/mol
CONNECTIONS:
o DDC23 o DDC22
[ DDC0 ]
ENERGY= 89.1 kJ/mol
CONNECTIONS:
o TS5 o EQ0
[ DDC1 ]
ENERGY= 342.9 kJ/mol
CONNECTIONS:
o TS6 o EQ0
[ DDC2 ]
ENERGY= 300.8 kJ/mol
CONNECTIONS:
o TS7 o EQ0
[ DDC3 ]
ENERGY= 463.5 kJ/mol
CONNECTIONS:
o TS8 o EQ0
[ DDC4 ]
ENERGY= 171.6 kJ/mol
CONNECTIONS:
o TS9 o EQ0
[ DDC5 ]
ENERGY= 207.5 kJ/mol
CONNECTIONS:
o TS10 o EQ0
[ DDC6 ]
ENERGY= 343.2 kJ/mol
CONNECTIONS:
o TS14 o EQ1
[ DDC7 ]
ENERGY= 257.7 kJ/mol
CONNECTIONS:
o TS15 o EQ1
[ DDC8 ]
ENERGY= 428.1 kJ/mol
CONNECTIONS:
o TS16 o EQ1
[ DDC9 ]
ENERGY= 437.3 kJ/mol
CONNECTIONS:
o TS17 o EQ1
[ DDC10 ]
ENERGY= 448.8 kJ/mol
CONNECTIONS:
o TS18 o EQ1
[ DDC11 ]
ENERGY= 457.8 kJ/mol
CONNECTIONS:
o TS19 o EQ1
[ DDC12 ]
ENERGY= 486.0 kJ/mol
CONNECTIONS:
o TS20 o EQ1
[ DDC13 ]
ENERGY= 288.6 kJ/mol
CONNECTIONS:
o TS21 o EQ1
[ DDC14 ]
ENERGY= 63.6 kJ/mol
CONNECTIONS:
o TS22 o EQ1
[ DDC15 ]
ENERGY= 180.5 kJ/mol
CONNECTIONS:
o TS23 o EQ1
[ DDC16 ]
ENERGY= 358.1 kJ/mol
CONNECTIONS:
o TS26 o EQ2
[ DDC17 ]
ENERGY= 381.5 kJ/mol
CONNECTIONS:
o TS27 o EQ2
[ DDC18 ]
ENERGY= 409.3 kJ/mol
CONNECTIONS:
o TS32 o DDC19
[ DDC19 ]
ENERGY= 406.9 kJ/mol
CONNECTIONS:
o TS32 o DDC18
[ DDC20 ]
ENERGY= 298.4 kJ/mol
CONNECTIONS:
o TS33 o DDC21
[ DDC21 ]
ENERGY= 96.5 kJ/mol
CONNECTIONS:
o TS33 o DDC20
[ DDC22 ]
ENERGY= 378.9 kJ/mol
CONNECTIONS:
o TS34 o DDC23
[ DDC23 ]
ENERGY= 762.4 kJ/mol
CONNECTIONS:
o TS34 o DDC22
[ UDC0 ]
C1 ENERGY= 488.2 kJ/mol
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 575.8 kJ/mol
CONNECTIONS:
o EQ0 o
[ UDC2 ]
Cs ENERGY= 719.7 kJ/mol
CONNECTIONS:
o EQ0 o
[ UDC3 ]
C1 ENERGY= 499.3 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC4 ]
C1 ENERGY= 556.9 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC5 ]
C1 ENERGY= 714.2 kJ/mol
CONNECTIONS:
o EQ1 o
[ UDC6 ]
C1 ENERGY= 518.2 kJ/mol
CONNECTIONS:
o EQ2 o
[ UDC7 ]
Cs ENERGY= 607.3 kJ/mol
CONNECTIONS:
o EQ2 o
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