Proton affinities of methanol for 2 levels of theory calculated via formula (*) in the tutorial (all values in kcal/mol) ******************************************************************* level of theory /\E(ele) /\ZPE P(A) ------------------------------------------------------------------- HF/6-31G -407.60 10.34 398.74 ------------------------------------------------------------------- CCSD(T)//HF/TZV -394.86 10.59 385.75 ------------------------------------------------------------------- Estimate high level result P(CH3OH,CCSD(T)//HF/TZV) by applying corrections C1 and C2 to P(CH3OH,HF/6-31G) (in kcal/mol) ******************************************************************* P(estimate) = P(CH3OH,HF/6-31G) + C1 + C2 = 398.74 - 5.76 + 0.32 = 393.30 This has to be compared to the calculated value P(CH3OH,CCSD(T)//HF/TZV) = 385.75