National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
G4 651
CBS-Q 758

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   710 687   668     687
SVWN   781     700   678       681              
BLYP 914 773 773 731 702 715 678 703 705 715   713 692         692
B1B95 914 776 776 735 706 718 690 708 710 716   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         701                     681    
B3PW91 916 778 778 737 705 721 693 709 712 719   717 702         702
mPW1PW91 916 778 776 736 706 722 695 711 713 718   718 705         705
M06-2X     698   698                          
PBEPBE 919 775 775 733 704 718 684 706 709 717   715 697 689     681 697
PBE1PBE         702                          
HSEh1PBE   775     611   599           609          
TPSSh         706   693     719     703          
wB97X-D     782   706       714       705     694    
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   707 712 707 693 717 694 684 672 677 677 694
MP2=FULL 944 779 779 727 696 717 687 707 713 708   717 696 686     679 696
MP3         699                          
MP3=FULL         699   695                      
MP4   777     699       715       606          
B2PLYP         698               694          
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   778 778 729 699 720 693 709 716 711   721 700         700
QCISD(T)         699             721 698   677 682   698
Coupled Cluster CCD   777 777 729 699 720 694 709 716 711   721 700   681 687   700
CCSD         699                          
CCSD(T)                       721 698 689 677 682 683 698
CCSD(T)=FULL         699                 690     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.