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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.D.11.

Calculated Proton Affinity

Name	Species		Species	Name
hydrogen azide	HN3	→	HNNNH+	1,2-Triazadienium

Bonding changes
Bond type H-N changed by +1

Proton Affinities (kJ/mol)

---

Proton Affinities in kJ/mol

Methods with predefined basis sets

semi-empirical	AM1
	PM6
composite	G2	621
	G3	623
	G3B3	628
	G4	627
	CBS-Q	617

---

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-pVDZ	daug-cc-pVTZ
hartree fock	HF	769	636	636	627	629	640	633	629	640	645	636	636	644	642	640	634	638	639	636	638
density functional	BLYP	773	687	687	674	670	679	661	666	675	684	665	665	682	674		661	666		661	666
	B1B95	759	670	670	663	658	658	656	656	665	672		660	669	667		656	662			662
	B3LYP	766	676	676	665	660	670	655	657	666	675	659	659	672	666	664	655	660	661	656	661
	B3LYPultrafine		676			660	670	655	657		675	659	659	672	666		655	660		656	661
	B3PW91	765	675	675	667	663	673	662	661	671	678	667	667	675	673		663	669		664	669
	mPW1PW91	764	671	671	664	661	671	660	659	669	676	664	664	672	671		660	666		662	666
	M06-2X	758	651	651	646	640	650	638	635	644	654	639	641	652	644		639	639		640	639
	PBEPBE	774	684	684	674	670	680	665	668	677	685	669	670	682	677		665	670		666	670
	PBEPBEultrafine		684			670	680	665	668		685	669	670	682	677		665	670		666	670
	PBE1PBE	766	670	670	662	659	659	658	657	667	674	662	662	671	668		658	663		659	663
	HSEh1PBE	766	671	671	663	659	669	658	657	667	674	662	662	671	668		658	663		660	663
	TPSSh	766	673	673	668	667	676	665	665	674	682	669	669	678	675	673	666	671	671	668	671
	wB97X-D	765	674	674	663	659	668	658	657	667	674	663	664	671	670	669	659	666		660	667
	B97D3	774	689	689	683	680	690	676	678	687	695	681	681	691	689	686	677	683	683	678	683
		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-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	768			650	626	646	630	629	645	644	629	639	648	640	635	624	630		625	630
	MP2=FULL	768	669	669	650	627	647	631	630	646	646	631	640	648	645	638	625	636		626	636
	MP3					647		679
	MP3=FULL					647		656
	MP4		676			643				662					654
	B2PLYP	766	672	672	658	651	664	649	650	661	666	650	654	666	659		646	652		647
	B2PLYP=FULL	766	672	672	658	651	664	649	650	662	666	651	655	666	661		647	653		648	653
	B2PLYP=FULLultrafine	766	672	672	658		664	649	650	662	666	651	655	666	661		647	653		648	653
Configuration interaction	CID		668	668	649	640			641			644		661	653					645
	CISD		671	671	653	641			643			645		663	654					647	648
		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-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		690	690	669	653	672	659	654	671	666	653	666	676	663		653	655		655
	QCISD(T)					656			658			655	670	680	666		655	657		656	657
	QCISD(T)=FULL					656		662				656		680	671	662	656	662	659	657	662
Coupled Cluster	CCD		676	676	655	644	664	651	645	663	658	645	657	668	656		645	648		647
	CCSD					650	670	656	651	669	664	651	663	674	661		651	653		652	653
	CCSD=FULL					651					666	652	663	674	665	657	652	658		653	657
	CCSD(T)					654	674	660	655	673	667	653	667	678	664	658	653	655	654	654	655
	CCSD(T)=FULL					654							668	678	669	660	654	660		655	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	daug-cc-pVDZ	daug-cc-pVTZ

---

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	622	632	620	626	627	627			639
density functional	BLYP									669
	B1B95									664
	B3LYP	650	654	650	653	660	660			663
	B3LYPultrafine									663
	B3PW91									670
	mPW1PW91									668
	M06-2X									644
	PBEPBE									673
	PBEPBEultrafine									673
	PBE1PBE									665
	HSEh1PBE									665
	TPSSh									673
	wB97X-D	658	661	656	659	665	665			667
	B97D3									685
Moller Plesset perturbation	MP2	629	615	627	615	641	640			636
	MP2=FULL									637
	B2PLYP									655
	B2PLYP=FULL									656
	B2PLYP=FULLultrafine									656
Configuration interaction	CID									650
	CISD									651
Quadratic configuration interaction	QCISD									659
	QCISD(T)									662
	QCISD(T)=FULL									663
Coupled Cluster	CCD									652
	CCSD									657
	CCSD=FULL									658
	CCSD(T)									660
	CCSD(T)=FULL									661

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.