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
ketenyl radical	HCCO	→	CH2CO+	Ketene cation

Bonding changes
Bond type H-C changed by +1

Proton Affinities (kJ/mol)

---

Proton Affinities in kJ/mol

Methods with predefined basis sets

composite	G4	795

---

Proton Affinities in kJ/mol

Methods with standard basis sets

		3-21G	3-21G*	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-pVTZ	daug-cc-pVTZ
hartree fock	HF			865						859
density functional	BLYP			825
	B3LYP									815
	B3LYPultrafine												815
	M06-2X		809	826					812
	PBE1PBE			829
	HSEh1PBE	815		829	818							821
	TPSSh			838	827			843				830
	wB97X-D		822	838	828		831			830	811	833	831
	B97D3	829		837	824		829		824	824		828	825	824
		3-21G	3-21G*	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-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2			844		834				848
	MP2=FULL												830
	MP3=FULL			844	847
	B2PLYP			834								824
	B2PLYP=FULLultrafine			834							832	824	820
Coupled Cluster	CCSD(T)=FULL			841
		3-21G	3-21G*	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-pVTZ	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									863
density functional	B3LYP									817
	PBEPBE									808
Moller Plesset perturbation	MP2									832

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.