Skip to content

Fix discontinuities in NASA polynomials in thermo libraries #738

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
rwest wants to merge 11 commits into
base: main
Choose a base branch
from
Draft

Fix discontinuities in NASA polynomials in thermo libraries #738

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
11 commits
Select commit Hold shift + click to select a range
b4c8118
Revert "Fix discontinuity in formic acid" - TEMPORARY for testing
rwest Jun 16, 2026
ca27b2f
List of things that need fixing
rwest Jun 17, 2026
fba5280
New list that need fixing.
rwest Jun 17, 2026
4a58db9
Reapply "Fix discontinuity in formic acid" - TEMPORARY for testing
rwest Jun 17, 2026
b366c85
TEMPORARY: use thermodisc branch of RMG-Py for CI testing
rwest Jun 17, 2026
fc92a4e
Fixing NASA polynomials for C4H6-2 (but-2-yne)
rwest Jun 18, 2026
a583c02
Fixing NASA polynomials in C4H5-2
rwest Jun 18, 2026
e7d81ea
Fix typo in HOCL thermo in Chlorination thermo library.
rwest Jun 19, 2026
a64a183
Revert from Burcat 2014 to 2010 for HOCHO in NOx2018
rwest Jun 19, 2026
ed4644c
Fix incorrect NASA polynomial for C2H3CHOCH2
LekiaAnonim Sep 1, 2026
73920e5
Fix incorrect NASA polynomial for CH3CHCHCHO
LekiaAnonim Sep 1, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,7 @@ concurrency:
env:
# if running on RMG-Database but requiring changes on an un-merged branch of RMG-Py, replace
# main with the name of the branch
RMG_PY_BRANCH: main
RMG_PY_BRANCH: thermodisc
# RMS branch to use for ReactionMechanismSimulator installation
RMS_BRANCH: for_rmg
# RMS mode used for install_rms.sh
Expand Down
87 changes: 43 additions & 44 deletions input/thermo/libraries/2-BTP.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3059,22 +3059,15 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[0.797985,0.0344034,-1.24599e-05,-5.18063e-18,1.9936e-21,-648.928,21.8897], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[-4.72093,0.0391414,-6.52873e-06,-7.68209e-09,2.51473e-12,1753.52,51.719], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[-3.59388,0.0579063,-4.97163e-05,2.15819e-08,-3.69199e-12,858.853,42.8475], Tmin=(300,'K'), Tmax=(1431,'K')),
NASAPolynomial(coeffs=[12.6763,0.014082,-4.63474e-06,7.01091e-10,-3.99438e-14,-4080.65,-42.2516], Tmin=(1431,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
E0 = (-5.01318,'kJ/mol'),
Cp0 = (33.2579,'J/mol/K'),
CpInf = (253.591,'J/mol/K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = """A 8/83""",
shortDesc = u""" """,
longDesc =
"""
A 8/83
_low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.
C=CC1CO1
_imported from 2-BTP/2-BTP_thermo.txt.
""",
)

Expand Down Expand Up @@ -3974,22 +3967,31 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.13733,0.0264862,-9.05687e-06,-5.53864e-19,2.12819e-22,15710.9,13.5294], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[9.03381,0.00821245,7.1754e-06,-5.88343e-09,1.03439e-12,14335.1,-20.9858], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(
coeffs=[5.39212, 0.00298346, 5.22542e-05, -6.64727e-08, 2.56305e-11, 15362.7, -0.196129],
Tmin=(200, "K"),
Tmax=(1000, "K"),
),
NASAPolynomial(
coeffs=[7.26055, 0.0180161, -6.47062e-06, 1.04411e-09, -6.24741e-14, 13812.3, -14.8554],
Tmin=(1000, "K"),
Tmax=(6000, "K"),
),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
E0 = (129.221,'kJ/mol'),
Cp0 = (33.2579,'J/mol/K'),
CpInf = (224.491,'J/mol/K'),
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = """A 8/83""",
shortDesc = """A 8/83 for H298 & S298. Cp(T) from Burcat 2005""",
longDesc =
"""
A 8/83
_low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.
CC#CC
_imported from 2-BTP/2-BTP_thermo.txt.
Originally imported from 2-BTP/2-BTP_thermo.txt.
H298 and S298 values from USC-Mech-ii,JetSurF,AramcoMech1.3,etc., including 2-BTP model.
(Original source most likely estimated by Colkett, August 1983)
Cp from Burcat 2005, because published polynomials inconsistent and discontinuous.
New polynomials change G from original values by 1-3 kcal/mol at 1000-2000K
and very little below 1000K.
See https://github.com/ReactionMechanismGenerator/RMG-database/pull/738
""",
)

Expand Down Expand Up @@ -4702,20 +4704,23 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.96963,0.0244422,-9.12514e-06,-4.24669e-18,1.63047e-21,35503.3,12.0361], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[14.5382,-0.00856771,2.35595e-05,-1.36764e-08,2.44369e-12,33259.1,-45.3695], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[2.31011,0.0283747,-1.63837e-05,4.46252e-09,-4.30511e-13,35584.3,14.9106], Tmin=(200,'K'), Tmax=(1385,'K')),
NASAPolynomial(coeffs=[10.3231,0.0117626,-4.00005e-06,6.18728e-10,-3.58084e-14,32586.1,-28.8794], Tmin=(1385,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
E0 = (297.026,'kJ/mol'),
Cp0 = (33.2579,'J/mol/K'),
CpInf = (199.547,'J/mol/K'),
Tmin = (200,'K'),
Tmax = (5000,'K'),
),
shortDesc = """H6W/94""",
shortDesc = """H6W/94 from Curran's 2016 Pentane model""",
longDesc =
"""
H6W/94
_low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.
The original NASA parameters from this source had a discontinuity in the polynomials, causing errors in Cantera.
The parameters from "Curran Pentane" libary are used here instead. The match below 1000K is identical.
It even has the same attribution (`H6W/94`). Above 1000K the deltaG differs by 2kcal/mol up to 6kcal/mol at 2000K
Its full source is "An ignition delay time and chemical kinetic modeling study of the pentane isomers"
John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran
Combustion and Flame, 2016, 163, 138-156 https://doi.org/10.1016/j.combustflame.2015.09.014

[CH2]C#CC
_imported from 2-BTP/2-BTP_thermo.txt.
""",
Expand Down Expand Up @@ -5112,22 +5117,16 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[-1.55578,0.0409641,-1.69869e-05,-6.00928e-18,2.31369e-21,-14139.5,37.4708], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[19.8795,-0.0209131,4.45361e-05,-2.60375e-08,4.86836e-12,-19527.9,-68.72], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[0.72685,0.0438069,-3.21168e-05,1.23414e-08,-1.96194e-12,-15964.9,22.2277], Tmin=(300,'K'), Tmax=(1390,'K')),
NASAPolynomial(coeffs=[13.2324,0.0141733,-4.87794e-06,7.60568e-10,-4.42614e-14,-20286.8,-44.8217], Tmin=(1390,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
E0 = (-120.846,'kJ/mol'),
Cp0 = (33.2579,'J/mol/K'),
CpInf = (249.434,'J/mol/K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = """T 5/92""",
shortDesc = u"""""",
longDesc =
"""
T 5/92
_low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG.
CC=CC=O
_imported from 2-BTP/2-BTP_thermo.txt.

""",
)

Expand Down
4 changes: 2 additions & 2 deletions input/thermo/libraries/Chlorination.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1136,13 +1136,13 @@
""",
thermo = NASA(
polynomials=[
NASAPolynomial(coeffs=[3.54650,0.00233217,0.523315e-05,-0.973660e-08,0.446729e-11,-0.102996e+05,7.39746e+01],
NASAPolynomial(coeffs=[3.54650,0.00233217,0.523315e-05,-0.973660e-08,0.446729e-11,-0.102996e+05,7.3974601],
Tmin=(200,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[4.36649,0.00205137,-0.670877E-06, 0.10131893E-09, -0.57791828E-14, -0.10576070E+05, 0.28049555E+01],
Tmin=(1000,'K'), Tmax=(6000,'K'))],
Tmin=(200,'K'), Tmax=(6000,'K')
),
shortDesc = u"""Gurvich 89 """,
shortDesc = u"""Gurvich 89""",
longDesc =
u"""
See http://www.ipd.anl.gov/anlpubs/2005/07/53802.pdf
Expand Down
67 changes: 43 additions & 24 deletions input/thermo/libraries/JetSurF1.0.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1700,16 +1700,22 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.96963,0.0244422,-9.12514e-06,-4.24669e-18,1.63047e-21,35503.3,12.0361], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[14.5382,-0.00856771,2.35595e-05,-1.36764e-08,2.44369e-12,33259.1,-45.3695], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[2.31011,0.0283747,-1.63837e-05,4.46252e-09,-4.30511e-13,35584.3,14.9106], Tmin=(200,'K'), Tmax=(1385,'K')),
NASAPolynomial(coeffs=[10.3231,0.0117626,-4.00005e-06,6.18728e-10,-3.58084e-14,32586.1,-28.8794], Tmin=(1385,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (200,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""H6W/94""",
shortDesc = """H6W/94 from Curran's 2016 Pentane model""",
longDesc =
u"""

"""
H6W/94
The original NASA parameters from this source had a discontinuity in the polynomials, causing errors in Cantera.
The parameters from "Curran Pentane" libary are used here instead. The match below 1000K is identical.
It even has the same attribution (`H6W/94`). Above 1000K the deltaG differs by 2kcal/mol up to 6kcal/mol at 2000K
Its full source is "An ignition delay time and chemical kinetic modeling study of the pentane isomers"
John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran
Combustion and Flame, 2016, 163, 138-156 https://doi.org/10.1016/j.combustflame.2015.09.014
""",
)

Expand Down Expand Up @@ -1824,16 +1830,29 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.13733,0.0264862,-9.05687e-06,-5.53864e-19,2.12819e-22,15710.9,13.5294], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[9.03381,0.00821245,7.1754e-06,-5.88343e-09,1.03439e-12,14335.1,-20.9858], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(
coeffs=[5.39212, 0.00298346, 5.22542e-05, -6.64727e-08, 2.56305e-11, 15362.7, -0.196129],
Tmin=(200, "K"),
Tmax=(1000, "K"),
),
NASAPolynomial(
coeffs=[7.26055, 0.0180161, -6.47062e-06, 1.04411e-09, -6.24741e-14, 13812.3, -14.8554],
Tmin=(1000, "K"),
Tmax=(6000, "K"),
),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u"""A 8/83""",
shortDesc = """A 8/83 for H298 & S298. Cp(T) from Burcat 2005""",
longDesc =
u"""

"""
CC#CC
H298 and S298 values from USC-Mech-ii,JetSurF,AramcoMech1.3,etc., including 2-BTP model.
(Original source most likely estimated by Colkett, August 1983)
Cp from Burcat 2005, because published polynomials inconsistent and discontinuous.
New polynomials change G from original values by 1-3 kcal/mol at 1000-2000K and very little below 1000K.
See https://github.com/ReactionMechanismGenerator/RMG-database/pull/738
""",
)

Expand Down Expand Up @@ -2353,13 +2372,13 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[0.797985,0.0344034,-1.24599e-05,-5.18063e-18,1.9936e-21,-648.928,21.8897], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[-4.72093,0.0391414,-6.52873e-06,-7.68209e-09,2.51473e-12,1753.52,51.719], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[-3.59388,0.0579063,-4.97163e-05,2.15819e-08,-3.69199e-12,858.853,42.8475], Tmin=(300,'K'), Tmax=(1431,'K')),
NASAPolynomial(coeffs=[12.6763,0.014082,-4.63474e-06,7.01091e-10,-3.99438e-14,-4080.65,-42.2516], Tmin=(1431,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""A 8/83""",
shortDesc = u""" """,
longDesc =
u"""

Expand Down Expand Up @@ -2417,13 +2436,13 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[-1.55578,0.0409641,-1.69869e-05,-6.00928e-18,2.31369e-21,-14139.5,37.4708], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[19.8795,-0.0209131,4.45361e-05,-2.60375e-08,4.86836e-12,-19527.9,-68.72], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[0.72685,0.0438069,-3.21168e-05,1.23414e-08,-1.96194e-12,-15964.9,22.2277], Tmin=(300,'K'), Tmax=(1390,'K')),
NASAPolynomial(coeffs=[13.2324,0.0141733,-4.87794e-06,7.60568e-10,-4.42614e-14,-20286.8,-44.8217], Tmin=(1390,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""T 5/92""",
shortDesc = u"""""",
longDesc =
u"""

Expand Down
71 changes: 43 additions & 28 deletions input/thermo/libraries/JetSurF2.0.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1137,13 +1137,13 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[0.797985,0.0344034,-1.24599e-05,-5.18063e-18,1.9936e-21,-648.928,21.8897], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[-4.72093,0.0391414,-6.52873e-06,-7.68209e-09,2.51473e-12,1753.52,51.719], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[-3.59388,0.0579063,-4.97163e-05,2.15819e-08,-3.69199e-12,858.853,42.8475], Tmin=(300,'K'), Tmax=(1431,'K')),
NASAPolynomial(coeffs=[12.6763,0.014082,-4.63474e-06,7.01091e-10,-3.99438e-14,-4080.65,-42.2516], Tmin=(1431,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""A 8/83""",
shortDesc = u""" """,
longDesc =
u"""
A 8/83
Expand Down Expand Up @@ -3873,18 +3873,30 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.13733,0.0264862,-9.05687e-06,-5.53864e-19,2.12819e-22,15710.9,13.5294], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[9.03381,0.00821245,7.1754e-06,-5.88343e-09,1.03439e-12,14335.1,-20.9858], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(
coeffs=[5.39212, 0.00298346, 5.22542e-05, -6.64727e-08, 2.56305e-11, 15362.7, -0.196129],
Tmin=(200, "K"),
Tmax=(1000, "K"),
),
NASAPolynomial(
coeffs=[7.26055, 0.0180161, -6.47062e-06, 1.04411e-09, -6.24741e-14, 13812.3, -14.8554],
Tmin=(1000, "K"),
Tmax=(6000, "K"),
),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u"""A 8/83""",
shortDesc = """A 8/83 for H298 & S298. Cp(T) from Burcat 2005""",
longDesc =
u"""
A 8/83
Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.
"""
CC#CC
Originally imported from JetSurF2.0
H298 and S298 values from USC-Mech-ii,JetSurF,AramcoMech1.3,etc., including 2-BTP model.
(Original source most likely estimated by Colkett, August 1983)
Cp from Burcat 2005, because published polynomials inconsistent and discontinuous.
New polynomials change G from original values by 1-3 kcal/mol at 1000-2000K and very little below 1000K.
See https://github.com/ReactionMechanismGenerator/RMG-database/pull/738
""",
)

Expand Down Expand Up @@ -5886,17 +5898,22 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[2.96963,0.0244422,-9.12514e-06,-4.24669e-18,1.63047e-21,35503.3,12.0361], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[14.5382,-0.00856771,2.35595e-05,-1.36764e-08,2.44369e-12,33259.1,-45.3695], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[2.31011,0.0283747,-1.63837e-05,4.46252e-09,-4.30511e-13,35584.3,14.9106], Tmin=(200,'K'), Tmax=(1385,'K')),
NASAPolynomial(coeffs=[10.3231,0.0117626,-4.00005e-06,6.18728e-10,-3.58084e-14,32586.1,-28.8794], Tmin=(1385,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (200,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""H6W/94""",
shortDesc = """H6W/94 from Curran's 2016 Pentane model""",
longDesc =
u"""
"""
H6W/94
Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG.
The original NASA parameters from this source had a discontinuity in the polynomials, causing errors in Cantera.
The parameters from "Curran Pentane" libary are used here instead. The match below 1000K is identical.
It even has the same attribution (`H6W/94`). Above 1000K the deltaG differs by 2kcal/mol up to 6kcal/mol at 2000K
Its full source is "An ignition delay time and chemical kinetic modeling study of the pentane isomers"
John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran
Combustion and Flame, 2016, 163, 138-156 https://doi.org/10.1016/j.combustflame.2015.09.014
[CH2]C#CC
""",
)
Expand Down Expand Up @@ -6806,18 +6823,16 @@
""",
thermo = NASA(
polynomials = [
NASAPolynomial(coeffs=[-1.55578,0.0409641,-1.69869e-05,-6.00928e-18,2.31369e-21,-14139.5,37.4708], Tmin=(298,'K'), Tmax=(1000,'K')),
NASAPolynomial(coeffs=[19.8795,-0.0209131,4.45361e-05,-2.60375e-08,4.86836e-12,-19527.9,-68.72], Tmin=(1000,'K'), Tmax=(3000,'K')),
NASAPolynomial(coeffs=[0.72685,0.0438069,-3.21168e-05,1.23414e-08,-1.96194e-12,-15964.9,22.2277], Tmin=(300,'K'), Tmax=(1390,'K')),
NASAPolynomial(coeffs=[13.2324,0.0141733,-4.87794e-06,7.60568e-10,-4.42614e-14,-20286.8,-44.8217], Tmin=(1390,'K'), Tmax=(5000,'K')),
],
Tmin = (298,'K'),
Tmax = (3000,'K'),
Tmin = (300,'K'),
Tmax = (5000,'K'),
),
shortDesc = u"""T 5/92""",
shortDesc = u"""""",
longDesc =
u"""
T 5/92
Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG.
CC=CC=O

""",
)

Expand Down
6 changes: 5 additions & 1 deletion input/thermo/libraries/Klippenstein_Glarborg2016.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1209,7 +1209,7 @@
Tmin = (200,'K'),
Tmax = (6000,'K'),
),
shortDesc = u"""FORMIC ACID A 5/14""",
shortDesc = u"""FORMIC ACID L 8/88""",
longDesc =
u"""
FORMIC ACID A 5/14
Expand All @@ -1221,6 +1221,10 @@
equil. mix. REF=ATcT C {HF298=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978),
363 HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @6000 K 0.47%
The polynomials were adjusted by B Ruscic..

The above comment, from Burcat 2014, was used by Klippenstein and Glarborg in their 2016 work.
But it has a discontinuity in the polynomials.
We have reverted to the Burcat 2010 values, which omit the "The polynomials were adjusted by B Ruscic" comment.
O=CO
""",
)
Expand Down
Loading
Loading