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
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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
formamide	CHONH2	→	NH2CHOH+	Formamide, O-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

semi-empirical	AM1
	PM6
composite	G2	772
	G3	774
	G3B3	776
	CBS-Q	770

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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	1042	852	852	828	829	848	833	822	842	852	836	834	846	844	841	833	839	839	839
density functional	BLYP	1022	836	836	809	817	831	800	801	817	835		802	827	814		801	805
	B1B95	1018	836	836	813	819	819	813	808	826	840		814	831	825		814
	B3LYP	1023	838	838	812	819	834	808	805	823	839	811	809	831	821	817	809	813	814
	B3LYPultrafine					819								831	821		809	813
	B3PW91	1022	838	838	815	822	837	816	809	827	842		817	834	828		817	822
	mPW1PW91	1023	838	838	815	822	838	816	810	828	843		818	834	829		817	822
	M06-2X	1022	832	832	810	815	830	810	801	818	835		808	828	817		812	811
	PBEPBE	1023	832	832	807	815	830	803	801	819	835	807	805	826	817		804	809
	PBEPBEultrafine					815								826	817		804	809
	PBE1PBE	1025	836	836	812	819	819	813	807	826	840		815	832	826		815	819
	HSEh1PBE	1024	836	836	812	819	835		807	825	840		814	831	825		814	818
	TPSSh					823		816			843				828
	wB97X-D			843		825		819		831			822	828	832			826
	B97D3		844					819		833		822	821		833			825
		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	1038	835	835	801	806	830	804	796	824			810	830	815	807	798	802	802
	MP2=FULL	1038	835	835	801	806		804	796	824	826		810	830	817	809	799	805	804
	MP3					823
	MP4		841			812				829			815	836	820		803
	MP4=FULL		841			812				830				836	822		804	809
	B2PLYP	1031	836	836	807	813	831	806	800	821	833		808	830	818		805	809
	B2PLYP=FULL	1031	836	836	807	813	832	806	801	822	834		808	830	819		805	809
Configuration interaction	CID		852	852	822	824			816
	CISD		852	852	821	823			815
		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		851	851	818	821	844	820	811	838	840		825	843	830		814
	QCISD(T)					818							822	841	827			814
Coupled Cluster	CCD		851	851	819	822	845	823	812	840	841		827	845	832		816
	CCSD					822					841		826	844	832		815
	CCSD=FULL					822							827	844	833		816
	CCSD(T)					819							823	842	827
	CCSD(T)=FULL					819							823	842	829		811
		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	822	822	823	827	826			841
density functional	B3LYP	806	811	802	807	810	810			817
	PBEPBE									812
Moller Plesset perturbation	MP2	792	794	787	792	793	792			809

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.