Correction to Semi-Experimental Equilibrium Structure Determinations

Addition/Correction pubs.acs.org/JPCA

Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules Matteo Piccardo,† Emanuele Penocchio,† Cristina Puzzarini,‡ Malgorzata Biczysko,†,¶ and Vincenzo Barone*,† †

Scuola Normale Superiore, Pisa, Italy Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via Selmi 2, I-40126 Bologna, Italy ¶ Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca CNR, UOS di Pisa, Via G. Moruzzi 1, I-56124 Pisa, Italy ‡

J. Phys. Chem. A 2015, 119, 2058−2082. DOI: 10.1021/jp511432m

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ith this erratum, we point out the disagreement between the values and the unit of measure used to express the root-mean-square (RMS) of the residuals. In fact, all the values reported in the paper1 refer to the RMS expressed in terms of 2 moments of inertia (ISE e or I0) measured in atomic units (u·a0) and not, as erroneously written in Tables 1, 4, 5, 7−10 and in the text, in terms of rotational constants measured in megahertz. In other words, all numbers related to the RMS of residuals must be read in atomic units (u·a20) and not in frequency units (MHz or kHz). This inconsistency is due to a mistake in the unit conversion at the end of our fitting procedure that we only recently corrected. 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 content presented in the paper.

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AUTHOR INFORMATION

Corresponding Author

*E-mail: [email protected].

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.

© XXXX American Chemical Society

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DOI: 10.1021/acs.jpca.6b04648 J. Phys. Chem. A XXXX, XXX, XXX−XXX