Correction to “Computational Study of the Thermochemistry of N2O5

Addition/Correction pubs.acs.org/JPCA

Correction to “Computational Study of the Thermochemistry of N2O5 and the Kinetics of the Reaction N2O5 + H2O → 2 HNO3” I. M. Alecu and Paul Marshall* J. Phys. Chem. A 2014, 118 (48), 11405−11416. DOI: 10.1021/jp509301t S Supporting Information *

The out of plane ν2 bending frequency was mistakenly left out while evaluating the thermodynamic properties of NO3. Including it as a separable harmonic oscillator increases the entropy at 298 K by 1.01 J K−1 mol−1. Supplementary tables S4 and S5, which include NO3 thermochemistry, are revised. Two third-law analyses of NO 3 + NO 2 ⇌ N 2 O 5 yield ° (N2O5) revised down by ca. 0.3 kJ mol−1 to 14.00 ± ΔfH298.15 0.53 and 14.46 ± 0.61 kJ mol−1, in slightly improved accord with the ab initio analysis. The conclusions of the paper are unchanged. We thank Prof. John R. Barker for pointing out this problem.

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ASSOCIATED CONTENT

S Supporting Information *

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpca.6b12514. Revised tables of NO3 thermochemistry data (PDF)

© XXXX American Chemical Society

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DOI: 10.1021/acs.jpca.6b12514 J. Phys. Chem. A XXXX, XXX, XXX−XXX