National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Water H2O → H3O+ hydronium cation

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 646
G3 648
G3B3 649
G3MP2 647
G4 651
CBS-Q 645
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 917 767 767 727 695 717 699 706 712 713   701 712 705 701 691 698 699 705 698
density functional LSDA 934 781 781 735 700 713 678 700 701 710   681 710 687   668 672   687  
BLYP 914 773 773 731 702 715 678 703 705 715   683 713 692   669 674   692  
B1B95 914 778 778 739 706 750 694 712 714 719   694 717 704 697 685 691 692 703  
B3LYP 915 774 774 732 701 716 684 705 707 715   688 713 695 688 676 681 682 695  
B3LYPultrafine   774     701 716 684 704       688 713 695   676 681      
B3PW91 916 778 778 737 705 721 694 709 712 719   697 717 702   684 691   702  
mPW1PW91 916 776 776 736 704 721 693 709 713 718   698 716 703   684 691   705  
M06-2X 918 769 769 732 698 714 689 702 703 710   689 708 692   678 681      
PBEPBE 919 775 775 733 704 718 684 706 709 717   689 715 697 689 675 680 681 697  
PBEPBEultrafine   775     704 718 684 706       689 715 697   675 680      
PBE1PBE 918 775 775 734 703 703 691 708 711 717   695 715 701   682 688      
HSEh1PBE 917 775 775 734 702 719   707 710 716   694 714     682 688      
TPSSh 912 773 773 735 707 722 693 709 713 719   698 718 703 696 685 691 691    
wB97X-D 916 782 782 739 706 722 695 711 714 719   701 717 705 700 686 694 696    
B97D3 913 780 780 741 712 727 696 716 719 725 691 702 723 708 701 686 693 694    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 944 779 779 727 696 717 687 707 712 707   693 717 397 684 672 677 678 694  
MP2=FULL 944 779 779 727 696 717 687 707 713 708   693 717 696 686 672 680 679 696  
MP3         699   690         700 720 700            
MP3=FULL   778 778 729 699 721 695 711 717 711   701 721 703   682 690      
MP4   777     699       715     696 721 697   675 680      
MP4=FULL   778     699       716       721 699   676 683      
B2PLYP 923 774 774 729 698 715 684 704 708 711   689 713 694   673 678      
B2PLYP=FULL 923 774 774 729 698 715 684 704 708 711   689 713 695   673 679      
B2PLYP=FULLultrafine 923 774 774 729   715 684 704 708 711   689       673        
Configuration interaction CID   777 777 729 699     710                        
CISD   777 777 729 699     710                        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   778 778 729 699 720 693 709 716 711   699 721 700   679 685   700  
QCISD(T)         699     709       698 721 698   677 682   698  
QCISD(T)=FULL         699   693           721 700 690 677 685 684    
QCISD(TQ)         699   693           721 698 689 678 683      
QCISD(TQ)=FULL         699   693           721 701   678 686      
Coupled Cluster CCD   777 777 729 699 720 694 709 716 711   700 721 700   681 687   700  
CCSD         699         711   699 721 700 692 680 686 686    
CCSD=FULL         699         711   699 721 702 693 680 688 688    
CCSD(T)         699 721 693 709 716 710   698 721 698 689 677 682 683 698  
CCSD(T)=FULL         699             698 721 700 690 678 685 684    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 721 688 720 690 722 722     701
density functional B3LYP 720 689 720 690 725 725     688
PBEPBE                 689
wB97X-D 732 700 731 700 734 734      
Moller Plesset perturbation MP2 710 679 709 681 714 714     687
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.