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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
hydroxylamine NH2OH NH2OH2+ protonated hydroxylamine

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 670
G3 670
G3B3 670
G4 671
CBS-Q 665

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 905 771 771 741 715 736 721 721 733 738 724 725 733 732 729 720 726 727 721 726
density functional BLYP 922 761 761 722 717 729 694 708 718 732 697 700 727 712   693 698   694 698
B1B95 905     728 710 710 703 710 720 729 706 708 723 717   701 707      
B3LYP 913 758 758 726 711 726 700 709 719 730 702 704 725 714 709 698 703 704 699 703
B3LYPultrafine   758     711 726 700 709   730 702 704 725 714   698 703   699 703
B3PW91 910 758 758 728 712 727 705 711 721 731 708 710 725 718   704 710   705 710
mPW1PW91 908 758 758 728 711 727 705 711 722 731 708 710 724 719   703 710   704 710
M06-2X 905 751 751 725 704 720 699 703 712 723   700 717 707   698 699   699 699
PBEPBE 920 755 755 720 709 723 695 706 716 728 698 701 722 712   693 699   694 699
PBEPBEultrafine   755     709 724 695 706   728 698 701 722 712   693 699   694 699
PBE1PBE 909   755 726 708 708 702 709 720 729 705 707 722 716   701 707   702 707
HSEh1PBE 909 756 756 726 708 724 702 708 719 728 704 707 722 716   700 706   701 706
TPSSh 912 757 757 727 716 730 707 713 725 734 710 713 729 722 717 707 712 712 708 712
wB97X-D 909 764 765 733 714 729 707 714 724 733 711 714 727 722 719 706 714 715 707 714
B97D3 921 767 767 733 724 738 711 721 731 742 715 718 736 728 723 710 717 717 711  
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 945 759 759 717 700 722 697 704 720 718 693 705 725 708 700 691 694 694 692 694
MP2=FULL 945 759 759 717 701 723 697 704 721 719 693 705 725 710 701 691 696 695 692 696
MP3         707   743       705 716 731 718            
MP3=FULL   763 763 725 707 730 708 712 729 726 705 716 732 720   703 709      
MP4   764     710       727   699 712 736 715   698 700      
MP4=FULL   764     710       727   699   734 717   699 702      
B2PLYP 922 758 758 723 707 725 698 707 720 726 699 704 725 712   695 700   696 700
B2PLYP=FULL 922 758 758 723 707 725 699 707 720 726 699 704 725 713   695 700   696 700
B2PLYP=FULLultrafine 922 758 758 723   725 699 707 720 726 699 704       695     696 700
Configuration interaction CID   764 764 728 709     714     710   732 722            
CISD   765 765 729 710     714     710   733 722            
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   766 766 724 710 732 708 712 729 728 705 716 734 719   703 707      
QCISD(T)         711     711     701 714 737 717   701 703   702 703
QCISD(T)=FULL         711   707       702   737 719 709 701 705     705
Coupled Cluster CCD   762 762 724 708 730 708 711 728 726 705 715 732 719   703 707      
CCSD         709 731 708 712 729 727 705 716 734 719 712 703 707   704  
CCSD=FULL         709         728 705 716 734 721   703 709   704  
CCSD(T)         711 731 707 711 729 726 702 714 737 717 709 701 704   702 703
CCSD(T)=FULL         711           702 714 737 719 709 701 706   702  
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 daug-cc-pVDZ 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 734 709 735 714 736 736     729
density functional BLYP                 704
B1B95                 711
B3LYP 719 704 721 707 722 722     708
B3LYPultrafine                 708
B3PW91                 713
mPW1PW91                 714
M06-2X                 704
PBEPBE                 705
PBEPBEultrafine                 705
PBE1PBE                 711
HSEh1PBE                 710
TPSSh                 716
wB97X-D 730 712 730 714 729 729     717
B97D3                 722
Moller Plesset perturbation MP2 704 686 705 690 707 707     702
MP2=FULL                 702
MP3                 713
MP3=FULL                 714
MP4=FULL                 709
B2PLYP                 706
B2PLYP=FULL                 706
B2PLYP=FULLultrafine                 706
Configuration interaction CID                 718
CISD                 718
Quadratic configuration interaction QCISD                 714
QCISD(T)                 711
QCISD(T)=FULL                 712
Coupled Cluster CCD                 713
CCSD                 714
CCSD=FULL                 714
CCSD(T)                 711
CCSD(T)=FULL                 712
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.