Bode, B. M.; Day, P. N.; Gordon, M. S. "The Catalyzed Hydrosilation Reaction", J. Am. Chem. Soc.1998, 120, 1552-1555.
MP2 and CCSD(T) total energies (in Hartrees)
|
Geometry point |
MP2 |
CCSD(T) |
MP2 ZPE |
|
a |
-849.523689 |
-849.558595 |
0.007380 |
|
b |
-78.350167 |
-78.388712 |
0.051503 |
|
c |
-291.367241 |
-291.396783 |
0.032340 |
|
d' |
-1140.941807 |
-1141.000986 |
0.041009 |
|
d |
-927.976820 |
-928.036620 |
0.063141 |
|
e |
-1219.357669 |
-1219.446391 |
0.098847 |
|
f |
-1219.354932 |
-1219.443927 |
0.098939 |
|
g |
-1219.356058 |
-1219.444445 |
0.100075 |
|
h |
-1219.348157 |
-1219.431893 |
0.100614 |
|
i |
-1219.357310 |
-1219.442124 |
0.100291 |
|
j |
-1219.349955 |
-1219.437991 |
0.098052 |
|
k |
-1219.351630 |
-1219.440864 |
0.097549 |
|
l |
-1219.302084 |
-1219.401222 |
0.098800 |
|
m |
-1219.314969 |
-1219.414914 |
0.103070 |
|
n |
-1219.344683 |
-1219.438353 |
0.100531 |
|
o |
-369.770333 |
-369.834273 |
0.092168 |
Coordinates
- Full set of cartesian coordinates corresponding to geometry points listed above.
- Full MP2 Intrinsic Reaction Coordinate paths (in MacMolPlt binary format).
- Click for a QuickTime movie of the reaction path through the first transition state.
- Click for a QuickTime movie of the reaction path through the second transition state.