diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 876397ac31..0f428202fc 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -9036,7 +9036,7 @@ thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), Cpdata = ([-0.762975,-1.091932,-1.454467,-1.908359,-2.748445,-3.446538,-4.576528],'cal/(mol*K)','+|-',[0.226952,0.226952,0.226952,0.226952,0.226952,0.226952,0.226952]), - H298 = (31.565243,'kcal/mol','+|-',0.869131), + H298 = (83.668243,'kcal/mol','+|-',0.869131), S298 = (1.433096,'cal/(mol*K)','+|-',0.350884), ), shortDesc = u"""Calculations from Hexylbenzene Library, Lawrence Lai""", @@ -9049,8 +9049,11 @@ Model Species used include: C1=CC=C2C=CC[CH]C2=C1 -C[C]1CC=CC2=CC=CC=C12 -CC[C]1CC=CC2=CC=CC=C12 +CC1=CC[CH]C2=CC=CC=C12 +CCC1=CC[CH]C2=CC=CC=C12 + +Modified 10/2019 by Max Liu. Added enthalpy of H atom so that GAV predicted +enthalpy for C1=CC=C2C=CC[CH]C2=C1 matches calculated value. """, ) @@ -9082,8 +9085,8 @@ http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b05448 Model Species used include: -CC1=CC[CH]C2=CC=CC=C12 -CCC1=CC[CH]C2=CC=CC=C12 +C[C]1CC=CC2=CC=CC=C12 +CC[C]1CC=CC2=CC=CC=C12 """, )