National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
Ketene	CH2CO	→	CH2COH+	ketene, protonated

Bonding changes
Bond type H-O gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	609
	G3	610
	G3B3	613
	G4	614
	CBS-Q	606

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Proton Affinities in kJ/mol

Methods with standard basis sets

		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	863	665	665	664	652	671	662	641	661	673	660	659	660	664	663	659	663	663
density functional	LSDA	795	631	631	626	629	643	627	608	625	646			632	629		625
	BLYP	810	651	651	646	649	663	643	630	646	666	642	639	651	647		641	644
	B1B95	806	646	646	644	644	644	647	630	647	662	646	643	648	650		644	648
	B3LYP	814	650	650	647	648	663	646	630	647	665	645	642	651	649	648	644	647	647
	B3LYPultrafine		650			648	663	646	630		665	645	642	651	649		644	647
	B3PW91	809	648	648	646	647	663	650	632	650	666	649	647	652	654		648	652
	mPW1PW91	810	648	648	646	646	663	649	632	650	665	649	646	651	653		648	652
	M06-2X	814				639	654	641	622	639	656		637	643	642			640
	PBEPBE	803	644	644	640	644	659	642	627	644	662	641	638	647	646		640	644
	PBEPBEultrafine		644			644	659	642	627		662	641	639	647	647		640	644
	PBE1PBE	810	645	645	643	643	643	646	629	647	662	646	643	648	650		645	648
	HSEh1PBE	810	645	645	643	643	660	646	628	646	662	645	643	649	650		645	648
	TPSSh	806	648	648	647	649	664	651	634	651	666	650	647	654	654	653	649	652	652
	wB97X-D	814			650	650	665	653	634	651	668	652	650	654	656	656		655	655
	B97D3	809	657	657	655	658	673	658	643	659	676	657	655	661	662	661	656	660	660
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Moller Plesset perturbation	MP2	823	629	629	618	619	643	627	602	631	636	618	626	630	628	624	617	622
	MP2=FULL	823	629	629	619	618	643	627	602	631	637	618	626	630	629	624	618	624	622
	MP3					645		657				645	655	657	655
	MP3=FULL		661	661	653	645	670	657	630	659	662	645	656	657	656		646
	MP4		638			629				641		627	636	641	637		629	631
	MP4=FULL		638			629				641		627		642			629	633
	B2PLYP	817	642	642	636	636	655	639	620	641	654	635	636	642	641		634	637
	B2PLYP=FULL	817	642	642	636	636	655	639	620	641	654	635	636	642	641		634	638
	B2PLYP=FULLultrafine	817	642	642	636		655	639	620	641	654	635	636				634
Configuration interaction	CID		659	659	653	645			631			648		656	656
	CISD		659	659	653	645			630			648		656	656
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
Quadratic configuration interaction	QCISD		660	660	652	645	669	655	629	657	661	645	654	657	654		646
	QCISD(T)					642			625			639	650	654	649		641	644
	QCISD(T)=FULL					642		652				639		654	651		641	646
Coupled Cluster	CCD		659	659	651	645	669	656	629	657	661	645	654	657	654		645	649
	CCSD					647					663	646		658	655		647	651
	CCSD=FULL					647					663	646	655	658	657		647	652
	CCSD(T)					642	667	653	626	654	658	640	651	654	650	645	642	644
	CCSD(T)=FULL					642						640	651	655	651	646	642	646
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ

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Proton Affinities in kJ/mol

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	664	650	665	649	662	662			663
density functional	BLYP									645
	B1B95									649
	B3LYP	644	642	644	641	642	642			647
	B3LYPultrafine									647
	B3PW91									652
	mPW1PW91									652
	M06-2X									642
	PBEPBE									644
	PBEPBEultrafine									644
	PBE1PBE									649
	HSEh1PBE									648
	TPSSh									653
	wB97X-D	652	648	651	647	648	648			655
	B97D3									660
Moller Plesset perturbation	MP2	611	609	611	609	608	608			625
	MP2=FULL									625
	MP3									652
	MP3=FULL									652
	MP4									634
	MP4=FULL									634
	B2PLYP									639
	B2PLYP=FULL									639
	B2PLYP=FULLultrafine									639
Configuration interaction	CID									654
	CISD									654
Quadratic configuration interaction	QCISD									652
	QCISD(T)									647
	QCISD(T)=FULL									647
Coupled Cluster	CCD									652
	CCSD									653
	CCSD(T)									647
	CCSD(T)=FULL									647

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.