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	→	CH3CO+	acetyl cation

Bonding changes
Bond type H-C changed by +1 Bond type C=O lost 1 Bond type C=C lost 1 Bond type C-C gained 1 Bond type C#O gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	783
	G3	780
	G3B3	783
	G4	785
	CBS-Q	777

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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	daug-cc-pVTZ
hartree fock	HF	1062	817	817	810	842	846	835	839	842	852		839	845	842	842	838	840	841	840
density functional	LSDA	963	779	779	770	786	788	769	770	772	789			781	771		767
	BLYP	989	813	813	802	819	822	799	803	805	823			812	802
	B1B95	992	814	814	808	826	838	814	818	820	831			823	818		812	816
	B3LYP	994	809	809	799		822	803	806	809	824		802	815	807	805	800	804	804
	B3LYPultrafine					819												804
	B3PW91	992	806	806	800	820	823	808	811	813	826			818	813
	mPW1PW91	994	806	806	800	820	823	808	812	814	827			819	813
	M06-2X			796		665
	PBEPBE	985	806	806	798	815	818	799	803	805	820			810	802
	PBE1PBE					667
	HSEh1PBE		630			667		655							656
	TPSSh					683		670			833				671
	wB97X-D			811		826		815		819			817	804	821			819
	B97D3		817			830		815		821		816	815		820			816
		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	daug-cc-pVTZ
Moller Plesset perturbation	MP2	1121	847	847	834	832	848	830	826	839	836		834	842	824	818	822
	MP2=FULL	1121	847	847	834	832	848	830	825	838	838			842	824			818	815
	MP3					829
	MP3=FULL					683		685
	MP4		846			836				845
	B2PLYP					682									813
Configuration interaction	CID		836	836	822	836			833
	CISD		836	836	823	836			833
		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	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		840	840	825	836	852	836	832	845	842			848
	QCISD(T)					832								845	826		825
Coupled Cluster	CCD		839	839	824	836	852	836	832	845	842			848			830
	CCSD					835
	CCSD(T)					832								845	826		825
	CCSD(T)=FULL					832
		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	daug-cc-pVTZ

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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	824	855	815	844	808	808			840
density functional	B3LYP	798	822	791	811	788	789			805
	PBEPBE									800
Moller Plesset perturbation	MP2	838	838	830	828	824	824			821

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.