Additions and corrections
Quantum chemical calculations on a selection of iodine containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere
Nikolas Kaltsoyannis and John M. C. Plane
Phys. Chem. Chem. Phys., 2008,
This paper implies that scalar relativistic effects are incorporated into the B3LYP and CCSD(T) calculations via the basis set. This is incorrect as the basis sets employed are all-electron. We apologise for any confusion.
As described in reference 46, the performance of the all-electron basis set employed for iodine is very similar to that of effective core potential (ECP) basis sets. Thus the difference between the mean absolute deviations from experiment in MP2 bond lengths for a range of iodine containing diatomics calculated at the all-electron level and using the Stuttgart ECP is 0.003%. Similar agreement is seen for vibrational frequencies (0.2%), and a range of energetic quantities such as ionisation energies, electron affinities and atomisation energies.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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