Reaction Routes of
H6Si2
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ6 TS21
D3d ENERGY= 0.0 kJ/mol ( -582.5827231 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0492212
CONNECTIONS:
o TS0 ( 3.8) o EQ0
o TS1 (189.9) o EQ1
o TS2 (198.7) o EQ2
o TS3 (239.6) o EQ3
o UDC0 o
o UDC1 o
C1 ENERGY= 188.9 kJ/mol ( -582.5107560 Hartree)
Energy+ZPE= 185.3 kJ/mol ZPE= 0.0478438
CONNECTIONS:
o TS1 (189.9) o EQ0
o TS4 (189.3) o EQ1
o TS5 (191.2) o EQ1
o TS6 (221.4) o EQ1
o TS7 (201.3) o EQ2
o TS8 (410.0) o DDC0
o UDC2 o
o UDC3 o
Cs ENERGY= 198.1 kJ/mol ( -582.5072566 Hartree)
Energy+ZPE= 194.5 kJ/mol ZPE= 0.0478425
CONNECTIONS:
o TS2 (198.7) o EQ0
o TS7 (201.3) o EQ1
o TS9 (330.8) o EQ2
o TS10 (429.4) o EQ4
C1 ENERGY= 227.6 kJ/mol ( -582.4960360 Hartree)
Energy+ZPE= 221.4 kJ/mol ZPE= 0.0468599
CONNECTIONS:
o TS3 (239.6) o EQ0
o TS11 (231.5) o EQ3
o TS12 (237.9) o EQ3
o TS13 (382.0) o DDC1
o UDC4 o
o UDC5 o
C1 ENERGY= 400.8 kJ/mol ( -582.4300780 Hartree)
Energy+ZPE= 388.6 kJ/mol ZPE= 0.0445822
CONNECTIONS:
o TS10 (429.4) o EQ2
o TS14 (414.1) o EQ4
o TS15 (403.2) o EQ5
o TS16 (402.1) o DDC2
C1 ENERGY= 402.8 kJ/mol ( -582.4292862 Hartree)
Energy+ZPE= 390.8 kJ/mol ZPE= 0.0446441
CONNECTIONS:
o TS15 (403.2) o EQ4
o TS17 (403.1) o DDC3
D3h ENERGY= 3.8 kJ/mol
Energy+ZPE= 3.4 kJ/mol ZPE= 0.0490770
CONNECTIONS:
o EQ0 o EQ0
C1 ENERGY= 189.9 kJ/mol
Energy+ZPE= 185.6 kJ/mol ZPE= 0.0475933
CONNECTIONS:
o EQ0 o EQ1
Cs ENERGY= 198.7 kJ/mol
Energy+ZPE= 193.4 kJ/mol ZPE= 0.0471978
CONNECTIONS:
o EQ0 o EQ2
C1 ENERGY= 239.6 kJ/mol
Energy+ZPE= 229.1 kJ/mol ZPE= 0.0452350
CONNECTIONS:
o EQ0 o EQ3
Cs ENERGY= 189.3 kJ/mol
Energy+ZPE= 185.0 kJ/mol ZPE= 0.0475982
CONNECTIONS:
o EQ1 o EQ1
Cs ENERGY= 191.2 kJ/mol
Energy+ZPE= 186.5 kJ/mol ZPE= 0.0474321
CONNECTIONS:
o EQ1 o EQ1
Cs ENERGY= 221.4 kJ/mol
Energy+ZPE= 210.5 kJ/mol ZPE= 0.0450536
CONNECTIONS:
o EQ1 o EQ1
C1 ENERGY= 201.3 kJ/mol
Energy+ZPE= 194.9 kJ/mol ZPE= 0.0467918
CONNECTIONS:
o EQ1 o EQ2
C1 ENERGY= 410.0 kJ/mol
Energy+ZPE= 397.1 kJ/mol ZPE= 0.0442986
CONNECTIONS:
o EQ1 o DDC0
C2 ENERGY= 330.8 kJ/mol
Energy+ZPE= 321.1 kJ/mol ZPE= 0.0455361
CONNECTIONS:
o EQ2 o EQ2
C1 ENERGY= 429.4 kJ/mol
Energy+ZPE= 409.7 kJ/mol ZPE= 0.0417051
CONNECTIONS:
o EQ2 o EQ4
C1 ENERGY= 231.5 kJ/mol
Energy+ZPE= 225.1 kJ/mol ZPE= 0.0467645
CONNECTIONS:
o EQ3 o EQ3
C1 ENERGY= 237.9 kJ/mol
Energy+ZPE= 223.8 kJ/mol ZPE= 0.0438511
CONNECTIONS:
o EQ3 o EQ3
C1 ENERGY= 382.0 kJ/mol
Energy+ZPE= 360.7 kJ/mol ZPE= 0.0411058
CONNECTIONS:
o EQ3 o DDC1
C2 ENERGY= 414.1 kJ/mol
Energy+ZPE= 398.0 kJ/mol ZPE= 0.0430932
CONNECTIONS:
o EQ4 o EQ4
C1 ENERGY= 403.2 kJ/mol
Energy+ZPE= 389.9 kJ/mol ZPE= 0.0441602
CONNECTIONS:
o EQ4 o EQ5
C1 ENERGY= 402.1 kJ/mol
Energy+ZPE= 386.3 kJ/mol ZPE= 0.0431909
CONNECTIONS:
o EQ4 o DDC2
C1 ENERGY= 403.1 kJ/mol
Energy+ZPE= 390.0 kJ/mol ZPE= 0.0442467
CONNECTIONS:
o EQ5 o DDC3
C1 ENERGY= 328.4 kJ/mol
Energy+ZPE= 306.1 kJ/mol ZPE= 0.0407375
CONNECTIONS:
o DDC5 o DDC4
C1 ENERGY= 404.4 kJ/mol
Energy+ZPE= 381.0 kJ/mol ZPE= 0.0403113
CONNECTIONS:
o DDC7 o DDC6
Cs ENERGY= 416.2 kJ/mol
Energy+ZPE= 399.7 kJ/mol ZPE= 0.0429279
CONNECTIONS:
o xx o xx
[ DDC0 ]
C1 ENERGY= 324.4 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o TS8 o EQ1
[ DDC1 ]
C1 ENERGY= 310.9 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS13 o EQ3
[ DDC2 ]
C1 ENERGY= 361.0 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS16 o EQ4
[ DDC3 ]
C1 ENERGY= 330.8 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o TS17 o EQ5
[ DDC4 ]
C1 ENERGY= 253.5 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS18 o DDC5
[ DDC5 ]
C1 ENERGY= 240.3 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS18 o DDC4
[ DDC6 ]
C1 ENERGY= 276.8 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS19 o DDC7
[ DDC7 ]
C1 ENERGY= 324.9 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o TS19 o DDC6
[ UDC0 ]
D3d ENERGY= 341.5 kJ/mol
FRAGMENTS:
H3Si H3Si
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 426.0 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o EQ0 o
[ UDC2 ]
C1 ENERGY= 548.5 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o EQ1 o
[ UDC3 ]
C1 ENERGY= 552.2 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o EQ1 o
[ UDC4 ]
C1 ENERGY= 241.7 kJ/mol
FRAGMENTS:
H4Si2 H H
CONNECTIONS:
o EQ3 o
[ UDC5 ]
C1 ENERGY= 638.2 kJ/mol
FRAGMENTS:
H5Si2 H
CONNECTIONS:
o EQ3 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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