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
Nitrous oxide	N2O	→	NNOH+	Nitrous Oxide, O-protonated

Bonding changes
Bond type N=N lost 1 Bond type N=O lost 1 Bond type H-O gained 1 Bond type N-O gained 1 Bond type N#N gained 1

Proton Affinities (kJ/mol)

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Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G2	544
	G3	543
	G3B3	545
	G4	548
	CBS-Q	541

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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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	855	637	637	599	591	610	605	591	611	615		613	608	614	603	612	612
density functional	LSDA	692	540	540	511	517	530	519	504	522	537		520	530	528	520	525
	BLYP	723	574	574	540	547	561	545	537	554	567		547	559	557	546	552
	B1B95	730	577	577	550	552	552	558	546	564	574		562	564	569	558	566
	B3LYP	737	580	580	548	552	567	555	544	562	573		558	565	565	555	562
	B3LYPultrafine		580			552	567	555	544				558	565	565	555	562
	B3PW91	728	573	573	547	550	566	557	544	562	573		561	564	568	558	565
	mPW1PW91	732	576	576	549	552	568	559	546	565	575		563	565	570	559	567
	M06-2X	762	592	592	562	560	575	566	552	570	580		571	573	571	566	569
	PBEPBE	711	562	562	533	540	554	542	532	549	561		545	552	553	543	549
	PBEPBEultrafine		562			540	554	542	532				545	552	553	543	549
	PBE1PBE	732	573	573	546	549	549	556	543	562	571		560	562	566	556	564
	HSEh1PBE	732	573	573	546	549	564	555	542	561	571		558	562	565	556	563
	TPSSh	725	573	573	546	551	565	557	544	562	573		560	564	567	558	564
	wB97X-D	746	583	583	558	559	574	566	553	571	582		572	572	579	567	576
	B97D3											562
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	763	570	570	530	527	554	543	523	557	548		553	556	551	538	543
	MP2=FULL	763	570	570	530	527	554	543	523	557	549		553	556	552	538	544
	MP3					575		619					607	605	599
	MP3=FULL		636	636	593	575	603	595	574	608	594		607	605	599	587	592
	MP4		567			534				563			559	564	557	546	548
	MP4=FULL		567			533				563				564	557	546	550
	B2PLYP	735	573	573	538	541	560	549	535	558	563		554	560	559	547	554
	B2PLYP=FULL	735	573	573	538	541	560	549	535	558	563		554	560	559	547	554
Configuration interaction	CID		632	632	589	1758			573
	CISD		628	628	586	573			571
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		626	626	582	569	596	586	566	599	588		598	598	592	581	585
	QCISD(T)					559			556				587	589	581	570	573
	QCISD(T)=FULL					558		577						589	581	570	574
	QCISD(TQ)					567		585						597	588	578
	QCISD(TQ)=FULL					567		585						597		578
Coupled Cluster	CCD		636	636	590	575	603	593	573	606	594		605	605	598	587	590
	CCSD					573					592		602	602	595	585	588
	CCSD=FULL					573					591		602	602	595	585	589
	CCSD(T)					561	589		558				589	591	884	572	574
	CCSD(T)=FULL					592							589	621	598	604	590
		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	aug-cc-pVDZ	aug-cc-pVTZ	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	602	595	605	600	606	606			613
density functional	B3LYP	549	556	552	558	549	550			563
	PBEPBE									550
	wB97X-D	565	568	568	570	564	565
Moller Plesset perturbation	MP2	530	527	531	530	529	528			548

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.