ZEOLITE  ZSM5 (SILICALITE) SAUER MODEL (SANS SHELL) + BENZENE
UNITS KJ
MOLECULES 2
ZEOLITE  ZSM5 (SILICALITE)
NUMMOLS 1
ATOMS 288
Si           28.0855       4.000   96    0
O            15.9994      -2.000  192    0
FINISH
BENZENE
NUMMOLS 1
ATOMS 12
C            12.0000      -0.075    6    0
H              1.008      +0.075    6    0
RIGID   1
   12    1    2    3    4    5    6    7    8    9   10   11   12
FINISH
VDW  5
Si      Si      BUCK        0.00    0.30017
O       O       BUCK        0.00    0.30017
Si      O       BUCK   149643.89    0.30017
C       O       12-6     1.335E6     1807.0
H       O       12-6     1.599E5      510.8
TBP  1
O       Si      O       SHRM     17.7504 109.4666667     0.32769     0.32769        2.0
CLOSE

