# LaTeX2HTML 96.1 (Feb 5, 1996)
# Associate images original text with physical files.
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$key = q/{_inline}$N=6.0221367times10^23${_inline}/;
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$key = q/{_inline}$-DeltaH_rmRn${_inline}/;
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$key = q/{_inline}$P(rmA)${_inline}/;
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$key = q/{_inline}$DeltaE_rmRn=E_rmAH^+(298.15^circrmK)-E_rmA(298.15^circrmK)-E_rmH^+(298.15^circrmK)${_inline}/;
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$key = q/{_inline}$DeltaE^elec_rmRn${_inline}/;
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$key = q/{_inline}$^15${_inline}/;
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$key = q/{_inline}$DeltaH_rmRn=DeltaE_rmRn-RT${_inline}/;
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$key = q/{_inline}$sigma_deMol(NLSD)=2.3${_inline}/;
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$key = q/{_inline}$DeltaE^rot_rmRnequiv0${_inline}/;
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$key = q/{_inline}$sigma_MP2(6d)=2.6${_inline}/;
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$key = q/{_inline}$DeltaE^rot_rmRn${_inline}/;
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$key = q/{_inline}$DeltaE^trans_rmRn=-frac32RT${_inline}/;
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$key = q/{_inline}$DeltaE^trans_rmRn${_inline}/;
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$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}/;
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$key = q/{_inline}$Nr^2exp[-alphar^2]${_inline}/;
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$key = q/{_inline}$sigma_DGauss(NLSD)=2.4${_inline}/;
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$key = q/{_inline}$DeltaE^primevib${_inline}/;
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$key = q/{_inline}$^-${_inline}/;
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1;