Discontinuities in heat capacity curves?

[rwest]

Search thermo for this C3H2 species InChI=1S/C3H2/c1-2-3-1/h1H2

1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p1 c0 {1,S} {3,S}
3 C u0 p1 c0 {1,S} {2,S}
4 H  u0 p0 c0 {1,S}
5 H  u0 p0 c0 {1,S}

eg. by clicking here
and you will notice a few things.

1. the picture looks like cyclopropane, C3H6, because it does not draw the lone pairs,
2. the heat capacity, entropy, and gibbs free energy, curves all have big discontinuities at 1500K.

[mliu49]

The discontinuity seems to be caused by the Cpinf calculation, done here. The value of Cpinf is very different from Cp(1500 K), possibly because the group additivity estimate is bad.

[bslakman]

Lone pair issue is related to #364 but I guess we only did it for solvation.. do we want to do this for all thermo, when we are estimating via Group additivity?

[github-actions]

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