Reaction Routes of
H2C2S
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ13 TS38
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
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
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
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
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
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
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
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
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
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
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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