Reaction Routes of
H2C2O
Explored by
_ G_ R_ R_ M

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

© 2009 Koichi OHNO


[ EQ0 ]
C2v ENERGY= 0.0 kJ/mol ( -151.7298926 Hartree) CONNECTIONS: o TS0 (515.0) o EQ1 o TS1 (449.1) o EQ2 o TS2 (305.8) o EQ3 o TS3 (516.1) o xx o UDC0 o o UDC1 o o UDC2 o
[ EQ1 ]
Cs ENERGY= 160.8 kJ/mol ( -151.6686581 Hartree) CONNECTIONS: o TS0 (515.0) o EQ0 o TS4 (584.2) o EQ1 o TS5 (612.5) o EQ2 o TS6 (356.5) o EQ5 o TS7 (489.6) o EQ5 o TS8 (741.6) o EQ10 o TS9 (1002.8) o EQ12 o UDC3 o o UDC4 o
[ EQ2 ]
Cs ENERGY= 249.0 kJ/mol ( -151.6350565 Hartree) CONNECTIONS: o TS1 (449.1) o EQ0 o TS5 (612.5) o EQ1 o TS10(528.4) o EQ3 o TS11(1003.3) o EQ5 o TS12(343.9) o DDC0 o TS13(410.3) o DDC1 o TS14(691.7) o DDC2 o UDC5 o
[ EQ3 ]
C1 ENERGY= 299.5 kJ/mol ( -151.6158118 Hartree) CONNECTIONS: o TS2 (305.8) o EQ0 o TS10(528.4) o EQ2 o TS15(347.6) o EQ3 o TS16(358.0) o EQ3 o TS17(382.7) o EQ6 o TS18(557.6) o EQ8 o TS19(735.1) o EQ11 o TS20(707.8) o DDC3 o UDC6 o
[ EQ4 ]
Cs ENERGY= 321.0 kJ/mol ( -151.6076282 Hartree) CONNECTIONS: o TS21(329.1) o EQ5 o TS22(583.1) o EQ6 o TS23(741.7) o EQ10 o UDC7 o
[ EQ5 ]
C1 ENERGY= 326.7 kJ/mol ( -151.6054645 Hartree) CONNECTIONS: o TS6 (356.5) o EQ1 o TS7 (489.6) o EQ1 o TS11(1003.3) o EQ2 o TS21(329.1) o EQ4 o TS24(327.1) o EQ5 o TS25(833.4) o DDC4 o UDC8 o
[ EQ6 ]
C2v ENERGY= 363.0 kJ/mol ( -151.5916522 Hartree) CONNECTIONS: o TS17(382.7) o EQ3 o TS22(583.1) o EQ4 o UDC9 o
[ EQ7 ]
C2v ENERGY= 513.4 kJ/mol ( -151.5343375 Hartree) CONNECTIONS: o TS26(815.0) o EQ7 o TS27(546.9) o EQ8 o TS28(567.5) o EQ9 o UDC10 o
[ EQ8 ]
Cs ENERGY= 513.7 kJ/mol ( -151.5342181 Hartree) CONNECTIONS: o TS18(557.6) o EQ3 o TS27(546.9) o EQ7 o TS29(590.5) o DDC5 o UDC11 o
[ EQ9 ]
C2v ENERGY= 540.8 kJ/mol ( -151.5239074 Hartree) CONNECTIONS: o TS28(567.5) o EQ7 o TS30(902.0) o DDC6
[ EQ10 ]
Cs ENERGY= 617.2 kJ/mol ( -151.4948116 Hartree) CONNECTIONS: o TS8 (741.6) o EQ1 o TS23(741.7) o EQ4 o TS31(628.9) o EQ10 o TS32(647.0) o EQ10 o TS33(647.6) o EQ10 o TS34(968.5) o DDC7
[ EQ11 ]
Cs ENERGY= 710.5 kJ/mol ( -151.4592720 Hartree) CONNECTIONS: o TS19(735.1) o EQ3 o TS35(867.8) o EQ12 o TS36(1008.1) o EQ12 o TS37(1015.5) o DDC8 o UDC12 o
[ EQ12 ]
Cs ENERGY= 763.0 kJ/mol ( -151.4392679 Hartree) CONNECTIONS: o TS9 (1002.8) o EQ1 o TS35(867.8) o EQ11 o TS36(1008.1) o EQ11 o UDC13 o
[ TS0 ] Cs ENERGY= 515.0 kJ/mol CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Cs ENERGY= 449.1 kJ/mol CONNECTIONS: o EQ0 o EQ2
[ TS2 ] C1 ENERGY= 305.8 kJ/mol CONNECTIONS: o EQ0 o EQ3
[ TS3 ] Cs ENERGY= 516.1 kJ/mol CONNECTIONS: o EQ0 o xx
[ TS4 ] Cs ENERGY= 584.2 kJ/mol CONNECTIONS: o EQ1 o EQ1
[ TS5 ] C1 ENERGY= 612.5 kJ/mol CONNECTIONS: o EQ1 o EQ2
[ TS6 ] C1 ENERGY= 356.5 kJ/mol CONNECTIONS: o EQ1 o EQ5
[ TS7 ] C1 ENERGY= 489.6 kJ/mol CONNECTIONS: o EQ1 o EQ5
[ TS8 ] C1 ENERGY= 741.6 kJ/mol CONNECTIONS: o EQ1 o EQ10
[ TS9 ] Cs ENERGY= 1002.8 kJ/mol CONNECTIONS: o EQ1 o EQ12
[ TS10 ] C1 ENERGY= 528.4 kJ/mol CONNECTIONS: o EQ2 o EQ3
[ TS11 ] C1 ENERGY= 1003.3 kJ/mol CONNECTIONS: o EQ2 o EQ5
[ TS12 ] Cs ENERGY= 343.9 kJ/mol CONNECTIONS: o EQ2 o DDC0
[ TS13 ] Cs ENERGY= 410.3 kJ/mol CONNECTIONS: o EQ2 o DDC1
[ TS14 ] Cs ENERGY= 691.7 kJ/mol CONNECTIONS: o EQ2 o DDC2
[ TS15 ] Cs ENERGY= 347.6 kJ/mol CONNECTIONS: o EQ3 o EQ3
[ TS16 ] Cs ENERGY= 358.0 kJ/mol CONNECTIONS: o EQ3 o EQ3
[ TS17 ] C1 ENERGY= 382.7 kJ/mol CONNECTIONS: o EQ3 o EQ6
[ TS18 ] C1 ENERGY= 557.6 kJ/mol CONNECTIONS: o EQ3 o EQ8
[ TS19 ] Cs ENERGY= 735.1 kJ/mol CONNECTIONS: o EQ3 o EQ11
[ TS20 ] C1 ENERGY= 707.8 kJ/mol CONNECTIONS: o EQ3 o DDC3
[ TS21 ] C1 ENERGY= 329.1 kJ/mol CONNECTIONS: o EQ4 o EQ5
[ TS22 ] Cs ENERGY= 583.1 kJ/mol CONNECTIONS: o EQ4 o EQ6
[ TS23 ] C1 ENERGY= 741.7 kJ/mol CONNECTIONS: o EQ4 o EQ10
[ TS24 ] Cs ENERGY= 327.1 kJ/mol CONNECTIONS: o EQ5 o EQ5
[ TS25 ] Cs ENERGY= 833.4 kJ/mol CONNECTIONS: o EQ5 o DDC4
[ TS26 ] Cs ENERGY= 815.0 kJ/mol CONNECTIONS: o EQ7 o EQ7
[ TS27 ] C1 ENERGY= 546.9 kJ/mol CONNECTIONS: o EQ7 o EQ8
[ TS28 ] C2 ENERGY= 567.5 kJ/mol CONNECTIONS: o EQ7 o EQ9
[ TS29 ] C1 ENERGY= 590.5 kJ/mol CONNECTIONS: o EQ8 o DDC5
[ TS30 ] Cs ENERGY= 902.0 kJ/mol CONNECTIONS: o EQ9 o DDC6
[ TS31 ] C2v ENERGY= 628.9 kJ/mol CONNECTIONS: o EQ10 o EQ10
[ TS32 ] C2v ENERGY= 647.0 kJ/mol CONNECTIONS: o EQ10 o EQ10
[ TS33 ] C1 ENERGY= 647.6 kJ/mol CONNECTIONS: o EQ10 o EQ10
[ TS34 ] C1 ENERGY= 968.5 kJ/mol CONNECTIONS: o EQ10 o DDC7
[ TS35 ] C1 ENERGY= 867.8 kJ/mol CONNECTIONS: o EQ11 o EQ12
[ TS36 ] Cs ENERGY= 1008.1 kJ/mol CONNECTIONS: o EQ11 o EQ12
[ TS37 ] Cs ENERGY= 1015.5 kJ/mol CONNECTIONS: o EQ11 o DDC8
[ TS38 ] C2v ENERGY= 467.5 kJ/mol CONNECTIONS: o DDC10 o DDC9
[ TS39 ] Cs ENERGY= 896.2 kJ/mol CONNECTIONS: o DDC12 o DDC11
[ TS40 ] C1 ENERGY= 923.7 kJ/mol CONNECTIONS: o DDC14 o DDC13
[ TS41 ] Cs ENERGY= 940.1 kJ/mol CONNECTIONS: o DDC16 o DDC15
[ DDC0 ] Cs ENERGY= 288.9 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS12 o EQ2
[ DDC1 ] Cs ENERGY= 297.6 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS13 o EQ2
[ DDC2 ] C1 ENERGY= 685.8 kJ/mol FRAGMENTS: C H2CO CONNECTIONS: o TS14 o EQ2
[ DDC3 ] C1 ENERGY= 323.4 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS20 o EQ3
[ DDC4 ] Cs ENERGY= 513.2 kJ/mol FRAGMENTS: C2O H2 CONNECTIONS: o TS25 o EQ5
[ DDC5 ] C1 ENERGY= 320.4 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS29 o EQ8
[ DDC6 ] Cs ENERGY= 835.6 kJ/mol FRAGMENTS: C2O H2 CONNECTIONS: o TS30 o EQ9
[ DDC7 ] C1 ENERGY= 515.0 kJ/mol FRAGMENTS: C2O H2 CONNECTIONS: o TS34 o EQ10
[ DDC8 ] Cs ENERGY= 730.0 kJ/mol FRAGMENTS: C2 H2O CONNECTIONS: o TS37 o EQ11
[ DDC9 ] Cs ENERGY= 288.8 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS38 o DDC10
[ DDC10 ] Cs ENERGY= 288.8 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS38 o DDC9
[ DDC11 ] Cs ENERGY= 892.4 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o TS39 o DDC12
[ DDC12 ] Cs ENERGY= 889.5 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o TS39 o DDC11
[ DDC13 ] Cs ENERGY= 920.9 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o TS40 o DDC14
[ DDC14 ] C1 ENERGY= 916.5 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o TS40 o DDC13
[ DDC15 ] Cs ENERGY= 911.7 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o TS41 o DDC16
[ DDC16 ] Cs ENERGY= 308.8 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o TS41 o DDC15
[ UDC0 ] Cs ENERGY= 284.6 kJ/mol FRAGMENTS: CO H2C CONNECTIONS: o EQ0 o
[ UDC1 ] Cs ENERGY= 689.0 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ0 o
[ UDC2 ] C2v ENERGY= 764.6 kJ/mol FRAGMENTS: H2C2 O CONNECTIONS: o EQ0 o
[ UDC3 ] Cs ENERGY= 786.3 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ1 o
[ UDC4 ] Cs ENERGY= 966.6 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ1 o
[ UDC5 ] C1 ENERGY= 848.3 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ2 o
[ UDC6 ] C1 ENERGY= 877.6 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ3 o
[ UDC7 ] Cs ENERGY= 883.8 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o EQ4 o
[ UDC8 ] C1 ENERGY= 988.8 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ5 o
[ UDC9 ] C2v ENERGY= 627.8 kJ/mol FRAGMENTS: H2C2 O CONNECTIONS: o EQ6 o
[ UDC10 ] Cs ENERGY= 1031.3 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ7 o
[ UDC11 ] Cs ENERGY= 1027.3 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ8 o
[ UDC12 ] Cs ENERGY= 1179.3 kJ/mol FRAGMENTS: HC2O H CONNECTIONS: o EQ11 o
[ UDC13 ] Cs ENERGY= 912.2 kJ/mol FRAGMENTS: H2CO C CONNECTIONS: o EQ12 o
xx: This is an exceptional case, which could not be assigned during the GRRM procedures. It is possibly due to a very shallow well of numerical thresholds, a minimum with negative Hessians, or artifacts associated with the computation.
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