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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 746
G3 742
G3B3 745
G3MP2 745
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 992 740 778 756 790 799 798 792 804 805   800 808 794 805 808 796 805 808 808 808
density functional LSDA 974 736 736 747 744 748 745 741 745 745   743   742 742   736 741   743 743
BLYP 969 754 765 762 771 776 771 764 770 776   769   768 771   761 770   773 772
B1B95 976   764 766 772 778 775 752 776 778   774   771 775   767 774   776 776
B3LYP 972 753 767 763 774 780 776 770 777 781   775 779 773 777 779 768 776 779 779 778
B3LYPultrafine   753     775 780 777 770       775   773 777   768 777   779 779
B3PW91 976 755 766 769 777 782 780 776 782 782   780   776 781   774 780   782 782
mPW1PW91 977 756 766 768 779 784 782 777 782 783   780   778 783   774 780   783 782
M06-2X 969 752 764 757 765 771 769 767 774 771   772   765 772   763 771   773 773
PBEPBE 974 753 759 764 767 772 768 763 769 771   768 769 766 767   760 766   769 768
PBEPBEultrafine   753     767 772 768 763       768   766 768   761 767   769 768
PBE1PBE 979   762 764 772 772 776 771 778 778   776   772 776   770 776   778 778
HSEh1PBE 978 751 763 764 772 778 775 771 778 778   775   772 776   769 776   778 778
TPSSh 974 756 774 771 784 789 787 782 790 791   788   785 790 791 783 789 791 792 791
wB97X-D 982 757 769 773 781 786 784 781 787 787   784   784 786 787 778 786 787    
B97D3 974 768 780 780 788 793 789 784 790 794 790 788   787 790 791 782 789 791    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 1012 756 772 766 780 796 794 781 797 781   790 783 781 780 780 772 777 779 782 779
MP2=FULL 1013 755 771 766 780 796 794 780 797 780   790   783 783 781 774 779 780 783 779
MP3         780   797         791   782 780         782 779
MP3=FULL   760 772 771 779 797 796 780 799 781   792   784 783   775 780   784 781
MP4   762     779       799     791   782 778   772 775   780 777
MP4=FULL   762     779       799         784 781   774 778   782 778
B2PLYP 985 752 769 763 777 786 783 774 785 781   781   776 778   770 777   780 779
B2PLYP=FULL 986 752 769 763 777 786 783 774 784 781   781   776 779   770 777   780 779
B2PLYP=FULLultrafine 980 748 772 761 781 788 785 779 788 791   785   782 788   779 788      
Configuration interaction CID   762 773 773 781     783                       790 788
CISD   702 773 772 781     783                       790 787
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   762 -3268 773 780 797 795 780 800 783   793   784 783   775 781   785 783
QCISD(T)         779     779       791   783 779   772 775   781 777
QCISD(T)=FULL         779   795             784 782 780 775 778 780 783 779
QCISD(TQ)         779   794             783 778 779 772 775      
QCISD(TQ)=FULL         779   795             784 782   774        
Coupled Cluster CCD   763 772 773 780 797 796 781 801 784   793   784 784   776 781   786 783
CCSD         780         783   793   784 783 785 775 781 784 785 783
CCSD=FULL         780         784   793   786 787 786 778 784 786 787 784
CCSD(T)         779 796   779       791   783 779 779 772 776   781 777
CCSD(T)=FULL         -9204             791   784 782 781 775 778   783 779
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         774 784 768 775 765 766
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.