Reaction Routes of
H6C2O
Explored by
_ G_ R_ R_ M

at the Level of RHF/6-31+G*

© 2009 Koichi OHNO


[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ EQ3 ]
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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