Are enantiomers really accounted for?

[goldmanm]

The RMG documentation claims that enantiomers are accounted for in thermo correction. I cannot find it implemented anywhere in the code.

Testing the thermo output also does not seem to account for enantiomers. Take two molecules: propyl aldehyde, which has no enantiomers, and propyl aldehyde with one hydrogen on the center carbon replaced with deuterium, which has a chiral center. The entropy of the second molecule should be Rln2 higher, according to the documentation, but the group additivity values are identical.

since github can't parse spaces in URLS: paste the following into your browser to see the thermo comparison

propyl aldehyde - http://rmg.mit.edu/database/thermo/molecule/1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}%0A2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}%0A3 C u0 p0 c0 {2,S} {4,D} {10,S}%0A4 O u0 p2 c0 {3,D}%0A5 H u0 p0 c0 {1,S}%0A6 H u0 p0 c0 {1,S}%0A7 H u0 p0 c0 {1,S}%0A8 H u0 p0 c0 {2,S}%0A9 H u0 p0 c0 {2,S}%0A10 H u0 p0 c0 {3,S}%0A
propyl aldehyde with a deuterium - http://rmg.mit.edu/database/thermo/molecule/1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}%0A2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}%0A3 C u0 p0 c0 {2,S} {4,D} {10,S}%0A4 O u0 p2 c0 {3,D}%0A5 H u0 p0 c0 {1,S}%0A6 H u0 p0 c0 {1,S}%0A7 H u0 p0 c0 {1,S}%0A8 H u0 p0 c0 i2 {2,S}%0A9 H u0 p0 c0 {2,S}%0A10 H u0 p0 c0 {3,S}%0A

[github-actions]

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.