Erratum pubs.acs.org/JCTC
Correction to Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route Emanuele Penocchio, Matteo Piccardo, and Vincenzo Barone* J. Chem. Theory Comput. 2015, 11 (10), 4689−4707. DOI: 10.1021/acs.jctc.5b00622
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s already done for a strictly connected work,1 we signal an inconsistency between the values and the unit of measure used to express the root-mean-square (RMS) of the residuals due to a mistake in the unit conversion at the end of our fitting procedure, that only recently has been fixed. In fact, all the values reported in the publication2 refer to the RMS expressed in terms of moments of inertia (ISE e or I0) measured in atomic units (u × a02), and not, as erroneously written in Tables 1, 4− 9, and 13−15 and in the text, in terms of rotational constants measured in megahertz. In other words, all numbers related to the RMS of residuals have to be read in atomic units (u × a02) and not in frequency units (MHz). Since all our considerations and conclusions concerning RMS of the residuals are always based on their relative values, this correction does not alter any of the results or scientific contents presented in the work. Furthermore, we use this occasion also to point out a sign error in reporting the definition of the A parameter of linear regression approach, that clearly is (slope − 1) instead of (1 − slope). All the values in the tables are correct.
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REFERENCES
(1) Piccardo, M.; Penocchio, E.; Puzzarini, C.; Biczysko, M.; Barone, V. Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules. J. Phys. Chem. A 2015, 119, 2058− 2082. (2) Penocchio, E.; Piccardo, M.; Barone, V. Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route. J. Chem. Theory Comput. 2015, 11, 4689−4707.
© 2015 American Chemical Society
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DOI: 10.1021/acs.jctc.6b00520 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
