class 11

[jiweiqi]

! low T mech LLNL rules
!isobutanol low T
! Class 11 R+O2
!
!ic4h8oh-1+o2<=>ic4h8oh-1o2 1.00E+12 0.000 0.000E+00 !alpha
!ic4h8oh-2+o2<=>ic4h8oh-2o2 1.41E+13 0.000 0.000e+00 !tertiary
!ic4h8oh-3+o2<=>ic4h8oh-3o2 4.52E+12 0.000 0.000E+00 !primary

ic4h8oh-1+o2<=>ic4h8oh-1o2 8.17E+87 -25.058 17750.
PLOG / 1.0 5.63E+109 -34.200 21190. /
PLOG / 10.0 8.48E+94 -27.983 18390. /
PLOG / 100.0 8.17E+87 -25.058 17750. /

!ic4h8oh-1+o2<=>ic4h8oh-1o2 4.38E+06 1.699 2.33E+03 !alpha follow Silva

!From Villano's average value J. Phys. Chem. A 2011, 115, 13425?3442

!ic4h8oh-1+o2<=>ic4h8oh-1o2 1.3E+15 -1.00 0.000E+00
ic4h8oh-2+o2<=>ic4h8oh-2o2 4.2E+15 -1.00 0.000E+00
!rev /8.04E+28 -4.15 39800 /
ic4h8oh-3+o2<=>ic4h8oh-3o2 1.3E+15 -1.00 0.000E+00
!rev /8.80E+21 -2.40 35900 /

!ic4h8oh-1+o2<=>ic4h8oh-1o2 9434261 1.277045 -4903.3 !alpha 11 20150508 QQ
!rev / 3.34E+15 -0.34208 35917.74 /
!ic4h8oh-2+o2<=>ic4h8oh-2o2 2.38E+16 -1.67649 -1197.42 !beta 18 20150508 QQ
!rev /6.65E+22 -2.46063 37652.91/
!ic4h8oh-3+o2<=>ic4h8oh-3o2 6953.615 2.113542 -6009.94 !Tanjin's cal 20141004 more accurate
!rev /1.31E+12 0.636922 31818.96/
!Scaled
!ic4h8oh-2+o2<=>ic4h8oh-2o2 6.17E+15 -1.01044 2456.95 !Beta 7 Scaled
!rev /3.38E+23 -2.0776 41804.72/