Published in Henry Rzepa's Blog

Why is this post orphaned from the previous? In order to have the opportunity of noting that treating iodine computationally can be a little different from the procedures used for F, Cl and Br. As the nuclear charge increases proceeding down the periodic table, the inner electron shells start becoming relativistic.

References

InChI=1S/HI.H2O/h1H;1H2UTSOXZIZVGUTCF-UHFFFAOYSA-N

H 3 I 1 O 1

Published
Authors Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

# opt(calcfc,cartesian,maxcycles=500) wb97xd/gen pseudo=read integral=