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Fix HBI value for dihydronaphthalene radical
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Species matching this group seemed to have incorrect enthalpies
After comparing with the calculated enthalpy for the species used
to fit the HBI value, it seemed that the value was off by exactly
the enthalpy of an H atom.

Also fix SMILES for the model species used to fit the
Benzyl_S_dihydronaphthalene and Benzyl_T_dihydronaphthalene
group values since they seem to have been swapped.
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mliu49 committed Nov 20, 2019
1 parent 7c46107 commit f21a9bb
Showing 1 changed file with 8 additions and 5 deletions.
13 changes: 8 additions & 5 deletions input/thermo/groups/radical.py
Original file line number Diff line number Diff line change
Expand Up @@ -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""",
Expand All @@ -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.
""",
)

Expand Down Expand Up @@ -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
""",
)

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