National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
Phosphine PH3 PH4+ phosphonium cation

Bonding changes

Bond type H-P changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 746
G3 742
G4 746
CBS-Q 746

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 992 740 778 756 790 799 798 792 804 805 800 794 805 808 796 805 808 808
density functional LSDA 974 736 736 747 744 748 745 741 745 745   742 742   736      
SVWN   736     744   745       743              
BLYP 969 754 765 762 771 776 771 764 770 776   768 771          
B1B95 976 1027 764 766 772 778 775 752 776 778   771 775   767 774    
B3LYP 972 753 767 763 774 780 776 770 777 781 775 773 777 779 768 776 779 779
B3LYPultrafine         775                     777    
B3PW91 976 755 766 769 777 782 780 776 782 782   776 781          
mPW1PW91 977 756 766 768 779 784 782 777 782 783   778 783          
M06-2X     765   765                          
PBEPBE 974 753 759 764 767 772 768 763 769 771   766 767          
PBE1PBE         772                          
HSEh1PBE   751     772   775           776          
TPSSh         784   787     791     790          
wB97X-D     769   781   784   787   784 784 786     786    
B97D3   768     788       790             789    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 1012 756 772 766 780 796 794 781 797 781 790 781 780   772 777    
MP2=FULL 1013 755     780 796 794 780 797 780   783 783     779   783
MP3         780                          
MP3=FULL         779   796                      
MP4   762     779               778          
B2PLYP         777               778          
Configuration interaction CID         781     783                    
CISD         781                          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   762 -3268   780 797 795 780 800 783   784 783          
QCISD(T)         779             783 779          
Coupled Cluster CCD   763     780 797 796 781       784 784          
CCSD         780                          
CCSD(T)                       783 779         781
CCSD(T)=FULL         779                          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 763 796 758 787 754 752
density functional B3LYP 763 773 755 764 758 760
Moller Plesset perturbation MP2 771 774 767 766 769 766
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.