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. Author manuscript; available in PMC: 2018 Jan 16.
Published in final edited form as: J Phys Chem A. 2015 Nov 9;119(46):11329–11365. doi: 10.1021/acs.jpca.5b07908

Table 4.

Statistical Descriptors of the Errors (kJ/mol) in the Uncorrected (uncorr) and Corrected (corr) Enthalpies of Formation at 298 K Derived from the B3LYP Resultsa

cc-pVDZ
cc-pVTZ
extrapolated
uncorr corr uncorr corr uncorr corr
MSD 138.2 4.8 34.0 0.2 16.1 −0.7
MUD 138.2 14.5 36.0 3.7 23.4 4.8
δmin 25.2 0.3 0.7 0.0 0.0 0.0
δmax 338.8 71.7 152.2 15.6 123.2 17.7
RMSD 151.4 19.0 47.2 5.1 32.3 6.1
a

Statistics include the mean unsigned deviation (MUD), the mean signed deviation (MSD), the minimum (δmin) and maximum (δmax) absolute deviations, and the root mean square deviation (RMSD). Results are presented for the cc-pVDZ and cc-pVTZ basis sets, and for the large basis set extrapolated from them.