Reaction Routes of
H6Si2
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ6 TS21
[ EQ0 ]
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
[ EQ1 ]
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
[ EQ2 ]
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
[ EQ3 ]
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
[ EQ4 ]
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
[ EQ5 ]
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
[ TS0 ] Animation
D3h ENERGY= 3.8 kJ/mol Energy+ZPE= 3.4 kJ/mol ZPE= 0.0490770 CONNECTIONS: o EQ0 o EQ0
[ TS1 ] Animation
C1 ENERGY= 189.9 kJ/mol Energy+ZPE= 185.6 kJ/mol ZPE= 0.0475933 CONNECTIONS: o EQ0 o EQ1
[ TS2 ] Animation
Cs ENERGY= 198.7 kJ/mol Energy+ZPE= 193.4 kJ/mol ZPE= 0.0471978 CONNECTIONS: o EQ0 o EQ2
[ TS3 ] Animation
C1 ENERGY= 239.6 kJ/mol Energy+ZPE= 229.1 kJ/mol ZPE= 0.0452350 CONNECTIONS: o EQ0 o EQ3
[ TS4 ] Animation
Cs ENERGY= 189.3 kJ/mol Energy+ZPE= 185.0 kJ/mol ZPE= 0.0475982 CONNECTIONS: o EQ1 o EQ1
[ TS5 ] Animation
Cs ENERGY= 191.2 kJ/mol Energy+ZPE= 186.5 kJ/mol ZPE= 0.0474321 CONNECTIONS: o EQ1 o EQ1
[ TS6 ] Animation
Cs ENERGY= 221.4 kJ/mol Energy+ZPE= 210.5 kJ/mol ZPE= 0.0450536 CONNECTIONS: o EQ1 o EQ1
[ TS7 ] Animation
C1 ENERGY= 201.3 kJ/mol Energy+ZPE= 194.9 kJ/mol ZPE= 0.0467918 CONNECTIONS: o EQ1 o EQ2
[ TS8 ] Animation
C1 ENERGY= 410.0 kJ/mol Energy+ZPE= 397.1 kJ/mol ZPE= 0.0442986 CONNECTIONS: o EQ1 o DDC0
[ TS9 ] Animation
C2 ENERGY= 330.8 kJ/mol Energy+ZPE= 321.1 kJ/mol ZPE= 0.0455361 CONNECTIONS: o EQ2 o EQ2
[ TS10 ] Animation
C1 ENERGY= 429.4 kJ/mol Energy+ZPE= 409.7 kJ/mol ZPE= 0.0417051 CONNECTIONS: o EQ2 o EQ4
[ TS11 ] Animation
C1 ENERGY= 231.5 kJ/mol Energy+ZPE= 225.1 kJ/mol ZPE= 0.0467645 CONNECTIONS: o EQ3 o EQ3
[ TS12 ] Animation
C1 ENERGY= 237.9 kJ/mol Energy+ZPE= 223.8 kJ/mol ZPE= 0.0438511 CONNECTIONS: o EQ3 o EQ3
[ TS13 ] Animation
C1 ENERGY= 382.0 kJ/mol Energy+ZPE= 360.7 kJ/mol ZPE= 0.0411058 CONNECTIONS: o EQ3 o DDC1
[ TS14 ] Animation
C2 ENERGY= 414.1 kJ/mol Energy+ZPE= 398.0 kJ/mol ZPE= 0.0430932 CONNECTIONS: o EQ4 o EQ4
[ TS15 ] Animation
C1 ENERGY= 403.2 kJ/mol Energy+ZPE= 389.9 kJ/mol ZPE= 0.0441602 CONNECTIONS: o EQ4 o EQ5
[ TS16 ] Animation
C1 ENERGY= 402.1 kJ/mol Energy+ZPE= 386.3 kJ/mol ZPE= 0.0431909 CONNECTIONS: o EQ4 o DDC2
[ TS17 ] Animation
C1 ENERGY= 403.1 kJ/mol Energy+ZPE= 390.0 kJ/mol ZPE= 0.0442467 CONNECTIONS: o EQ5 o DDC3
[ TS18 ] Animation
C1 ENERGY= 328.4 kJ/mol Energy+ZPE= 306.1 kJ/mol ZPE= 0.0407375 CONNECTIONS: o DDC5 o DDC4
[ TS19 ] Animation
C1 ENERGY= 404.4 kJ/mol Energy+ZPE= 381.0 kJ/mol ZPE= 0.0403113 CONNECTIONS: o DDC7 o DDC6
[ TS20 ] Animation
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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