Test Set Database

(Lodewyk, Siebert, and Tantillo)^Tan12a

This "Test Set" database of 80 small organic molecules was initially compiled (with ¹H data) by Rablen, et al.^{Rab99a,Rab09a} It was then later augmented with ¹³C data by Tantillo, et al.

Note: A caveat with the ¹³C data is the presence of carbon atoms bearing chlorine and other halogens. While not an issue at all for the ¹H data, specific errors caused by neglect of relativistic effects lead to extra error in the ¹³C data, which adversely affects the linear regression data.^Tan12a Therefore for the ¹³C scaling factors determined from this database, data for carbon atoms bearing halogens was specifically eliminated.

Please clion the link below to view the test set database (PDF document)

TestSetDatabase.pdf

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Probe Set Database

(Lodewyk, Siebert, and Tantillo)^Tan12a

This "Probe Set" database of 25 small organic molecules was developed to assess the performance of ¹H and ¹³C scaling factors determined with our "Test Set" database.

Please click on the link below to view the probe set database (PDF document)

ProbeSetDatabase.pdf

© 2019 Dean J. Tantillo
This material is based upon work supported by the National Science Foundation under Grant Number (CHE 0957416).