Reaction Routes of
H2C2S
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ13 TS38
[ EQ0 ]
C2v ENERGY= 0.0 kJ/mol ( -475.5537622 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0295390 CONNECTIONS: o TS0 (284.8) o EQ1 o TS1 (289.5) o EQ2 o TS2 (280.6) o EQ3 o TS3 (379.4) o EQ3 o UDC0 o o UDC1 o o UDC2 o
[ EQ1 ]
Cs ENERGY= 102.1 kJ/mol ( -475.5148800 Hartree) Energy+ZPE= 95.2 kJ/mol ZPE= 0.0269161 CONNECTIONS: o TS0 (284.8) o EQ0 o TS4 (433.6) o EQ3 o TS5 (299.6) o EQ4 o TS6 (306.9) o EQ4 o TS7 (559.6) o EQ6 o UDC3 o o UDC4 o
[ EQ2 ]
C2v ENERGY= 155.6 kJ/mol ( -475.4945139 Hartree) Energy+ZPE= 154.3 kJ/mol ZPE= 0.0290613 CONNECTIONS: o TS1 (289.5) o EQ0 o TS8 (517.5) o EQ2 o TS9 (372.1) o EQ3 o TS10 (555.4) o EQ3 o TS11 (562.2) o EQ9
[ EQ3 ]
Cs ENERGY= 207.5 kJ/mol ( -475.4747123 Hartree) Energy+ZPE= 208.9 kJ/mol ZPE= 0.0300613 CONNECTIONS: o TS2 (280.6) o EQ0 o TS3 (379.4) o EQ0 o TS4 (433.6) o EQ1 o TS9 (372.1) o EQ2 o TS10 (555.4) o EQ2 o TS12 (555.5) o EQ3 o TS13 (908.6) o EQ4 o TS14 (493.1) o EQ7 o TS15 (541.8) o EQ8 o TS16 (550.1) o EQ10 o UDC5 o
[ EQ4 ]
C1 ENERGY= 259.2 kJ/mol ( -475.4550242 Hartree) Energy+ZPE= 252.0 kJ/mol ZPE= 0.0268097 CONNECTIONS: o TS5 (299.6) o EQ1 o TS6 (306.9) o EQ1 o TS13 (908.6) o EQ3 o TS17 (300.7) o EQ4 o TS18 (448.6) o EQ4 o TS19 (457.6) o EQ4 o TS20 (863.0) o EQ4 o TS21 (295.2) o EQ5 o TS22 (898.0) o EQ11 o TS23 (841.1) o EQ12 o UDC6 o
[ EQ5 ]
Cs ENERGY= 293.7 kJ/mol ( -475.4418994 Hartree) Energy+ZPE= 283.0 kJ/mol ZPE= 0.0254508 CONNECTIONS: o TS21 (295.2) o EQ4 o UDC7 o
[ EQ6 ]
Cs ENERGY= 453.4 kJ/mol ( -475.3810645 Hartree) Energy+ZPE= 441.5 kJ/mol ZPE= 0.0250153 CONNECTIONS: o TS7 (559.6) o EQ1 o TS24 (545.1) o EQ6 o TS25 (566.9) o EQ6 o TS26 (622.0) o DDC0 o UDC8 o o UDC9 o
[ EQ7 ]
C1 ENERGY= 490.2 kJ/mol ( -475.3670650 Hartree) Energy+ZPE= 481.9 kJ/mol ZPE= 0.0263694 CONNECTIONS: o TS14 (493.1) o EQ3 o TS27 (491.3) o EQ7 o TS28 (493.1) o EQ7 o TS29 (874.3) o EQ12 o TS30 (905.1) o DDC1 o UDC10 o
[ EQ8 ]
C1 ENERGY= 541.7 kJ/mol ( -475.3474371 Hartree) Energy+ZPE= 527.8 kJ/mol ZPE= 0.0242598 CONNECTIONS: o TS15 (541.8) o EQ3 o TS31 (570.3) o EQ11 o UDC11 o
[ EQ9 ]
C2v ENERGY= 545.0 kJ/mol ( -475.3461810 Hartree) Energy+ZPE= 532.9 kJ/mol ZPE= 0.0249469 CONNECTIONS: o TS11 (562.2) o EQ2 o TS32 (563.3) o EQ11 o UDC12 o
[ EQ10 ]
Cs ENERGY= 549.1 kJ/mol ( -475.3446047 Hartree) Energy+ZPE= 536.0 kJ/mol ZPE= 0.0245499 CONNECTIONS: o TS16 (550.1) o EQ3 o TS33 (554.4) o EQ10 o TS34 (587.1) o EQ11
[ EQ11 ]
C2 ENERGY= 552.9 kJ/mol ( -475.3431898 Hartree) Energy+ZPE= 541.2 kJ/mol ZPE= 0.0250731 CONNECTIONS: o TS22 (898.0) o EQ4 o TS31 (570.3) o EQ8 o TS32 (563.3) o EQ9 o TS34 (587.1) o EQ10 o TS35 (592.4) o EQ11 o TS36 (877.3) o EQ12 o UDC13 o
[ EQ12 ]
C1 ENERGY= 837.9 kJ/mol ( -475.2346087 Hartree) Energy+ZPE= 820.9 kJ/mol ZPE= 0.0230471 CONNECTIONS: o TS23 (841.1) o EQ4 o TS29 (874.3) o EQ7 o TS36 (877.3) o EQ11 o TS37 (839.9) o EQ12 o UDC14 o
[ TS0 ] Animation
Cs ENERGY= 284.8 kJ/mol Energy+ZPE= 268.9 kJ/mol ZPE= 0.0234986 CONNECTIONS: o EQ0 o EQ1
[ TS1 ] Animation
C1 ENERGY= 289.5 kJ/mol Energy+ZPE= 278.3 kJ/mol ZPE= 0.0252666 CONNECTIONS: o EQ0 o EQ2
[ TS2 ] Animation
Cs ENERGY= 280.6 kJ/mol Energy+ZPE= 277.6 kJ/mol ZPE= 0.0284109 CONNECTIONS: o EQ0 o EQ3
[ TS3 ] Animation
C1 ENERGY= 379.4 kJ/mol Energy+ZPE= 375.1 kJ/mol ZPE= 0.0279051 CONNECTIONS: o EQ0 o EQ3
[ TS4 ] Animation
C1 ENERGY= 433.6 kJ/mol Energy+ZPE= 416.2 kJ/mol ZPE= 0.0228990 CONNECTIONS: o EQ1 o EQ3
[ TS5 ] Animation
C1 ENERGY= 299.6 kJ/mol Energy+ZPE= 284.1 kJ/mol ZPE= 0.0236414 CONNECTIONS: o EQ1 o EQ4
[ TS6 ] Animation
C1 ENERGY= 306.9 kJ/mol Energy+ZPE= 295.6 kJ/mol ZPE= 0.0252218 CONNECTIONS: o EQ1 o EQ4
[ TS7 ] Animation
C1 ENERGY= 559.6 kJ/mol Energy+ZPE= 539.0 kJ/mol ZPE= 0.0217086 CONNECTIONS: o EQ1 o EQ6
[ TS8 ] Animation
Cs ENERGY= 517.5 kJ/mol Energy+ZPE= 507.3 kJ/mol ZPE= 0.0256605 CONNECTIONS: o EQ2 o EQ2
[ TS9 ] Animation
C1 ENERGY= 372.1 kJ/mol Energy+ZPE= 359.9 kJ/mol ZPE= 0.0249019 CONNECTIONS: o EQ2 o EQ3
[ TS10 ] Animation
C1 ENERGY= 555.4 kJ/mol Energy+ZPE= 543.3 kJ/mol ZPE= 0.0249417 CONNECTIONS: o EQ2 o EQ3
[ TS11 ] Animation
Cs ENERGY= 562.2 kJ/mol Energy+ZPE= 547.8 kJ/mol ZPE= 0.0240527 CONNECTIONS: o EQ2 o EQ9
[ TS12 ] Animation
C1 ENERGY= 555.5 kJ/mol Energy+ZPE= 537.6 kJ/mol ZPE= 0.0227034 CONNECTIONS: o EQ3 o EQ3
[ TS13 ] Animation
C1 ENERGY= 908.6 kJ/mol Energy+ZPE= 878.2 kJ/mol ZPE= 0.0179447 CONNECTIONS: o EQ3 o EQ4
[ TS14 ] Animation
C1 ENERGY= 493.1 kJ/mol Energy+ZPE= 484.5 kJ/mol ZPE= 0.0262548 CONNECTIONS: o EQ3 o EQ7
[ TS15 ] Animation
C1 ENERGY= 541.8 kJ/mol Energy+ZPE= 528.0 kJ/mol ZPE= 0.0242652 CONNECTIONS: o EQ3 o EQ8
[ TS16 ] Animation
C1 ENERGY= 550.1 kJ/mol Energy+ZPE= 536.5 kJ/mol ZPE= 0.0243546 CONNECTIONS: o EQ3 o EQ10
[ TS17 ] Animation
Cs ENERGY= 300.7 kJ/mol Energy+ZPE= 288.2 kJ/mol ZPE= 0.0247949 CONNECTIONS: o EQ4 o EQ4
[ TS18 ] Animation
Cs ENERGY= 448.6 kJ/mol Energy+ZPE= 429.3 kJ/mol ZPE= 0.0221980 CONNECTIONS: o EQ4 o EQ4
[ TS19 ] Animation
Cs ENERGY= 457.6 kJ/mol Energy+ZPE= 437.7 kJ/mol ZPE= 0.0219629 CONNECTIONS: o EQ4 o EQ4
[ TS20 ] Animation
Cs ENERGY= 863.0 kJ/mol Energy+ZPE= 841.0 kJ/mol ZPE= 0.0211536 CONNECTIONS: o EQ4 o EQ4
[ TS21 ] Animation
C1 ENERGY= 295.2 kJ/mol Energy+ZPE= 283.7 kJ/mol ZPE= 0.0251541 CONNECTIONS: o EQ4 o EQ5
[ TS22 ] Animation
C1 ENERGY= 898.0 kJ/mol Energy+ZPE= 873.5 kJ/mol ZPE= 0.0202136 CONNECTIONS: o EQ4 o EQ11
[ TS23 ] Animation
C1 ENERGY= 841.1 kJ/mol Energy+ZPE= 822.4 kJ/mol ZPE= 0.0224031 CONNECTIONS: o EQ4 o EQ12
[ TS24 ] Animation
C1 ENERGY= 545.1 kJ/mol Energy+ZPE= 529.5 kJ/mol ZPE= 0.0235795 CONNECTIONS: o EQ6 o EQ6
[ TS25 ] Animation
C2v ENERGY= 566.9 kJ/mol Energy+ZPE= 550.3 kJ/mol ZPE= 0.0232292 CONNECTIONS: o EQ6 o EQ6
[ TS26 ] Animation
Cs ENERGY= 622.0 kJ/mol Energy+ZPE= 591.3 kJ/mol ZPE= 0.0178580 CONNECTIONS: o EQ6 o DDC0
[ TS27 ] Animation
Cs ENERGY= 491.3 kJ/mol Energy+ZPE= 482.0 kJ/mol ZPE= 0.0259908 CONNECTIONS: o EQ7 o EQ7
[ TS28 ] Animation
Cs ENERGY= 493.1 kJ/mol Energy+ZPE= 483.7 kJ/mol ZPE= 0.0259682 CONNECTIONS: o EQ7 o EQ7
[ TS29 ] Animation
C1 ENERGY= 874.3 kJ/mol Energy+ZPE= 850.6 kJ/mol ZPE= 0.0204987 CONNECTIONS: o EQ7 o EQ12
[ TS30 ] Animation
Cs ENERGY= 905.1 kJ/mol Energy+ZPE= 869.5 kJ/mol ZPE= 0.0159934 CONNECTIONS: o EQ7 o DDC1
[ TS31 ] Animation
C1 ENERGY= 570.3 kJ/mol Energy+ZPE= 555.8 kJ/mol ZPE= 0.0240026 CONNECTIONS: o EQ8 o EQ11
[ TS32 ] Animation
C2 ENERGY= 563.3 kJ/mol Energy+ZPE= 549.2 kJ/mol ZPE= 0.0241604 CONNECTIONS: o EQ9 o EQ11
[ TS33 ] Animation
C2v ENERGY= 554.4 kJ/mol Energy+ZPE= 538.5 kJ/mol ZPE= 0.0234907 CONNECTIONS: o EQ10 o EQ10
[ TS34 ] Animation
C2 ENERGY= 587.1 kJ/mol Energy+ZPE= 571.7 kJ/mol ZPE= 0.0236761 CONNECTIONS: o EQ10 o EQ11
[ TS35 ] Animation
Cs ENERGY= 592.4 kJ/mol Energy+ZPE= 578.5 kJ/mol ZPE= 0.0242527 CONNECTIONS: o EQ11 o EQ11
[ TS36 ] Animation
C1 ENERGY= 877.3 kJ/mol Energy+ZPE= 858.1 kJ/mol ZPE= 0.0222395 CONNECTIONS: o EQ11 o EQ12
[ TS37 ] Animation
Cs ENERGY= 839.9 kJ/mol Energy+ZPE= 821.1 kJ/mol ZPE= 0.0223949 CONNECTIONS: o EQ12 o EQ12
[ DDC0 ] Cs ENERGY= 483.0 kJ/mol FRAGMENTS: C2S H H CONNECTIONS: o TS26 o EQ6
[ DDC1 ] C1 ENERGY= 896.8 kJ/mol FRAGMENTS: C2S H H CONNECTIONS: o TS30 o EQ7
[ UDC0 ] Cs ENERGY= 496.5 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ0 o
[ UDC1 ] Cs ENERGY= 547.5 kJ/mol FRAGMENTS: H2C CS CONNECTIONS: o EQ0 o
[ UDC2 ] C2v ENERGY= 611.6 kJ/mol FRAGMENTS: H2C2 S CONNECTIONS: o EQ0 o
[ UDC3 ] Cs ENERGY= 489.9 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ1 o
[ UDC4 ] C1 ENERGY= 717.1 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ1 o
[ UDC5 ] C1 ENERGY= 639.3 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ3 o
[ UDC6 ] C1 ENERGY= 611.8 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ4 o
[ UDC7 ] C1 ENERGY= 1008.6 kJ/mol FRAGMENTS: H2CS C CONNECTIONS: o EQ5 o
[ UDC8 ] Cs ENERGY= 704.2 kJ/mol FRAGMENTS: C2 H2S CONNECTIONS: o EQ6 o
[ UDC9 ] C1 ENERGY= 730.7 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ6 o
[ UDC10 ] C1 ENERGY= 800.4 kJ/mol FRAGMENTS: H2CS C CONNECTIONS: o EQ7 o
[ UDC11 ] C1 ENERGY= 957.7 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ8 o
[ UDC12 ] Cs ENERGY= 968.1 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ9 o
[ UDC13 ] C1 ENERGY= 978.8 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ11 o
[ UDC14 ] C1 ENERGY= 1293.9 kJ/mol FRAGMENTS: HC2S H CONNECTIONS: o EQ12 o

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