# LaTeX2HTML 96.1 (Feb 5, 1996)
# Associate images original text with physical files.
$key = q/{_inline}$DeltaE^vib_rmRn${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^1${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^2,12,32${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^3${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^7${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^9${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^42,43${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$approx${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$N=6.0221367times10^23${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^-1${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$-DeltaH_rmRn${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^circ${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$N^3${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^11${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$N^5${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^30${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$P(rmA)${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^13${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE_rmRn=E_rmAH^+(298.15^circrmK)-E_rmA(298.15^circrmK)-E_rmH^+(298.15^circrmK)${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^elec_rmRn${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^15${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^34${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^17${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$frac32RT${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^22,2,3,35,36${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{}l{}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$equiv${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaH_rmRn=DeltaE_rmRn-RT${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$sigma_deMol(NLSD)=2.3${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$times10^-34${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^19,20${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaZPE${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$longrightarrow${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^rot_rmRnequiv0${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$sigma_MP2(6d)=2.6${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^20${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^28${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$nu_i${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^trans_rmRnapprox${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$sigma_RHF(6d)=4.4${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^2${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^22,23${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^6${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^8${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^24-26${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$E^elec${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^10${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$N^4${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^rot_rmRn${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^12${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^31${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^14${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^33${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^trans_rmRn=-frac32RT${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^16${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^18${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$ntimesN^4${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^trans_rmRn${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^(+)${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^21${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$E^primevib${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$E^primevib(T)${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^27${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{singlespace}centerlineLargeProtonAffinitiesCalculatedvskip0.1incenterlineLargebyTraditionalslabinitioApproachesvskip0.1incenterlineLargeandbyDensityFunctionalMethods.vskip0.3innoindentaddtocounterfootnote1largebfJanK.Labanowski_inline$^ast$_inlinefootnoteOhioSupercomputerCenter,RonaldA.HillfootnoteOhioStateUniversityfootnotePresentaddress:NortheastLouisianaUniversity,SchoolofPharmacy,Monroe,Louisiana71209-0470,DavidJ.Heisterbergfootnotemark[2],DuaneD.Millerfootnotemark[3]footnotePresentaddress:CollegeofPharmacy,UniversityofTennessee,847MonroeAve,Memphis,TN38163,CharlesF.Berfootnotemark[2],JanW.AndzelmfootnoteCrayResearchfootnotePresentaddress:BiosymTechnologies,9685ScrantonRoad,SanDiego,CA92121-2777vskip0.2innoindentslContributionfromtheOhioStateUniversity,CollegeofPharmacy,500West12thAve.,Columbus,Ohio43210-1291,OhioSupercomputerCenter,1224KinnearRd.,Columbus,Ohio43212-1163,andCrayResearch,Inc.,IndustryScienceandTechnologyDepartment,Eagan,MN55121bfAbstract:Protonaffinitiesforethanol,formate,formicacid,methanolandmethylaminecalculatedbyemabinitioHartree-FockandMP2approaches,andvariousDensityFunctionalTheory(DFT)methodsarecompared.LocalSpinDensity(LSD)calculationsdidnotproducesatisfactoryresults.However,BeckePerdewnonlocalgradientcorrectionappliedasaperturbationtotheLSDenergy,orinaself-fconsistentfashiondramaticallyimprovecalculatedaffinitiesyieldingvaluesofthesamequalityasemabinitioMP2approach.{singlespace}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^+${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$rightarrow${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^29${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$Nr^2exp[-alphar^2]${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$sigma_DGauss(NLSD)=2.4${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$DeltaE^primevib${_inline}/;
$cached_env_img{$key} = ' ';
$key = q/{_inline}$^-${_inline}/;
$cached_env_img{$key} = ' ';
1;