ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Cp contribution of methylenecyclobutane ring correction is bad
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@mliu49 is already working on this.
Since Sep 9, 2019.
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Description
The Cp contribution of the methylenecyclobutane ring correction is very negative at high T:
entry(
index = 17,
label = "methylenecyclobutane",
group =
"""
1 [Cs,N] u0 {2,S} {4,S}
2 * [Cd,N] u0 {1,S} {3,S} {5,D}
3 [Cs,N] u0 {2,S} {4,S}
4 [Cs,N] u0 {1,S} {3,S}
5 [Cd,N] u0 {2,D}
""",
thermo = ThermoData(
Tdata = ([300,400,500,600,800,1000,1500],'K'),
Cpdata = ([-3.91,-3.339,-2.739,-2.2,-1.51,-1.051,-62.52],'cal/(mol*K)'),
H298 = (26.9,'kcal/mol'),
S298 = (28.8887,'cal/(mol*K)'),
),
shortDesc = u"""""",
longDesc =
u"""
""",
)
The overall thermo estimate for methylene cyclobutane ends up having a heat capacity of 0 at 1500 K, so I think it might have been a mistake when fitting.
I am currently recalculating this.
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