Erratum:Accurate Heats of Formation and Acidities for H_3PO_4,H_2SO_4,and H_2CO_3 from ab initio Electronic Structure Calculations

摘要

The original calculations of the CCSD(T)/aug-cc-pVQZ valence electron energy for H_2CO_3 and HCO_3~-were done with the core electrons included.This error led to an incorrect extrapolation of the total energy of these two molecules and errors in the heat of formation and the acidity.We have redone the calculations with the core electrons excluded.The correct predicted heat of formation of H_2CO_3 is -144.3 kcal/mol at OK and-146.8 kcal/mol at 298K.The calculated gas phase acidity at 298K is 331.3 kcal/ mol.The calculated pK_a(H_2CO_3)with a contour level of 0.0022 is 5.7.None of the conclusions of the paper are changed except that a contour level of 0.002 gives better agreement with experiment for pK_a(H_2CO_3)than does a contour level of 0.0022.Corrected values to the original tables are given below in italics.We thank Prof.John Bartmess of the University of Tennessee for bringing this error to our attention.