National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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.

return to home page

III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen iodide HI H2I+ Iodonium

Bonding changes

Bond type H-I changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets

Proton Affinities in kJ/mol
Methods with standard basis sets
6-311G*
hartree fock HF 590
density functional BLYP 617
B1B95 609
B3LYP 610
B3PW91 614
mPW1PW91 612
PBEPBE 616
6-311G*
Moller Plesset perturbation MP2 592
MP2=FULL 593
6-311G*
Quadratic configuration interaction QCISD 607
QCISD(T) 609
Coupled Cluster CCSD(T) 609
6-311G*

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 538   546   536 533 603   607
density functional LSDA             601   604
BLYP             628   630
B1B95             621   624
B3LYP 573   578   574 567 620   624
B3LYPultrafine             620   624
B3PW91             625   628
mPW1PW91             622   626
M06-2X             598   602
PBEPBE             627   630
PBEPBEultrafine             627   630
PBE1PBE             619   623
HSEh1PBE             620   623
TPSSh             629   632
wB97X-D             626   630
B97D3             639   642
Moller Plesset perturbation MP2 571   579   572 569 615   614
MP2=FULL             617   617
ROMP2             615   614
MP3             623   627
MP3=FULL             625   630
MP4             625   626
MP4=FULL             627   629
B2PLYP             616   618
B2PLYP=FULL             617   619
Configuration interaction CID             623   624
CISD             624   624
Quadratic configuration interaction QCISD             626   628
QCISD(T)             627   629
QCISD(T)=FULL             629   632
Coupled Cluster CCD             625   627
CCSD             626   628
CCSD=FULL             628   631
CCSD(T)             627   629
CCSD(T)=FULL             629   632
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.