National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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.

Please rate our products
© 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
allene CH2CCH2 C3H5+ Allyl cation

Bonding changes

Bond type C=C changed by -1
Bond type H-C changed by +1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 727
CBS-Q 711

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 987 810 810 827 835 839 828 826 828 837 823 830 826 828 825
density functional LSDA 883 722 722 732 732 734 718 711 712 729   720 710 715  
SVWN   722     732   718       709        
BLYP 923 777 777 786 788 791 771   768 785   773 764    
B1B95 906 760 760 771 778 757 763 759 761 772   763 763    
B3LYP 926 777 777 788 791 794 777 772 774 788 769 778 771 773 769
B3LYPultrafine         791                   769
B3PW91 919 770 770 783 785 787 775 770 772 783   775 769    
mPW1PW91 921 774 771 784 789 791 778 774 773 785   779 774 774  
M06-2X     765   765                    
PBEPBE 911 762 762 772 773 775 759 755 757 771   760 753 755 751
PBE1PBE         781                    
HSEh1PBE   767     781               765    
TPSSh         797   786     795     781    
wB97X-D     776   793       779       778   777
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 953 767 767 778 777 792   759 770 772 769 774 760 763  
MP2=FULL   766     776 791 775 758 769     774      
MP3         784                    
MP3=FULL         783   786                
MP4         782                    
B2PLYP         790                    
Configuration interaction CID         796                    
CISD         796                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   762     782 798 785 768 781     785 774    
QCISD(T)         780                    
Coupled Cluster CCD         780             783      
CCSD         782                    
CCSD(T)         780             782 769    
CCSD(T)=FULL         779             782 768    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
hartree fock HF 856 864 827 832 822 821
density functional B3LYP 815 820 789 791 782 783
Moller Plesset perturbation MP2 799 801 772 772 764 763
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.