National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 917 767 767 727 695 717 699 706 712 713 701 712 705 701 691 698 699 705
density functional LSDA 934 781 781 735 700 713 678 700 701 710 681 710 687   668 672   687
SVWN   781     700 713 678 700 701 710 681 710 687   668 672    
BLYP 914 773 773 731 702 715 678 703 705 715 683 713 692   669 674   692
B1B95 914 776 776 735 706 718 690 708 710 716 694 714 703 697 685 691 692 703
B3LYP 915 774 774 732 701 716 684 705 707 715 688 713 695 688 676 681 682 695
B3LYPultrafine   774     701 716 684 705     688 713 695   676 681    
B3PW91 916 778 778 737 705 721 693 709 712 719 697 717 702   684 691   702
mPW1PW91 916 778 776 736 706 722 695 711 713 718 698 718 705   684 691   705
M06-2X 918 769 698 733 698 714 689 702 703 710 689 708 692   679 681    
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 918 775 775 734 702 673 691 708 711 717 695 715 701   682 688    
HSEh1PBE 917 775 775 734 702 719 599 707 710 716 694 714 609   682 688    
TPSSh   773 773 735 706 722 693 709   719 698 718 703   685 691    
wB97X-D     782   706   695   714   701 692 705     694    
B97D3   780     712       719             693    
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 944 779 779 727 696 717   707 712 707 693 717 397 684 672 677 677 694
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         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   673 679    
B2PLYP=FULL 923 774 774 729 698 715 684 704 708 711 689 713 695   673 679    
B2PLYP=FULLultrafine 915 771 771 731 698 716 690 705 709 714 693 712 699   682 688    
Configuration interaction CID   777 777 729 699     710                    
CISD     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) 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   778 793 752 699 723 695 711 720 711 701 723 700   715 685   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   777 793 753 699 723 697 712 762 756 703 723 704   681 730   700
CCSD         699         711 702 723 700 737 680 686 731  
CCSD=FULL         699         712 702 760 702 740 717 688 688  
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) 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 721 688 720 690 722 722
density functional B3LYP 720 689 720 690 725 725
Moller Plesset perturbation MP2 710 679 709 681 714 714
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.