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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Sulfur monoxide SO SOH+ Sulfur Monoxide, protonated

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 684
G3 690
G3B3 688
G4 686
CBS-Q 694

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-pVDZ daug-cc-pVTZ
hartree fock HF 1114 848 838 845 829 848 839 832 849 847 836 844 845 846 842 839 841 840 842 841 842
ROHF   836 818 824 808 827 800 811 828   812 823 825 822 818 817 817 816 683 820 818
density functional LSDA                                     601    
BLYP 998 751 746 734 734 749 729 729 743 750 728 734 748 740   729 731   739 730 731
B1B95 987 752 752 745 742 742 744 740 755 758   748 755 752   744 746   750   746
B3LYP 1002 759 754 745 744 759 743 741 756 760 742 747 758 752 748 743 745 745 750 744 746
B3LYPultrafine   759     744 759 743 741   760 742 747 758 752   743 745   629 744 746
B3PW91 999 764 760 752 751 766 753 748 764 768 753 757 763 762   753 757   759 755 757
mPW1PW91 1003 768 764 756 755 771 758 752 769 772 758 763 768 767   758 761   634 760 762
M06-2X 996 758 749 743 733 748 736 732 747 748 734 741 746 742   735 737   628 737 737
PBEPBE 995 751 747 735 736 751 734 732 747 752 734 739 749 745   734 737   622 735 738
PBEPBEultrafine   751     736 751 734 732   752 734 739 749 745   734 737   622 735 738
PBE1PBE 1005 761 761 753 752 752 755 750 766 769 755 760 766 764   755 759   631 757 759
HSEh1PBE 1005 765 761 752 752 768 755 750 766 769 754 759 765 764   755 758   631 757 758
TPSSh 997 760 757 746 748 762 749 744 759 764 749 754 760 758 755 749 752 752 629 751 753
wB97X-D 992 760 754 751 747 762 750 745 760 762 747 754 758 757 754 747 752 751 635 749 752
B97D3 1004 772 766 757 758 773 757 754 770 774 757 762 769 767 763 756 760 760 641 757 761
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 957 705 713 677 717 745 730 718 749 725 713 733 738 725 713 717 713 708 724 718 713
MP2=FULL 957 705 712 677 717 745 730 717 749 725 712 733 738 727 714 717 718 709 725 719 718
ROMP2 960 716 716 676 721 748 734 721 753 730 718 737 742 730   721     603 722 719
MP3         746   781         657 658 644         641    
MP3=FULL         746   764         658 658 647         644    
MP4   723     723       753     644 650 631   630 622   721    
MP4=FULL   645     626       659       650 633   630     631    
B2PLYP 992 740 740 723 733 753 737 732 752 746 730 741 749 741   732 732   625 733 733
B2PLYP=FULL 992 740 740 723 733 753 737 732 752 746 730 741 749 742   732 734   626 733 734
B2PLYP=FULLultrafine 992 740 740 723 733 753 737 732 752 746 730 741 749 742   732 734   626 733 734
Configuration interaction CID   758 756 751 762     764     763   784 774         650 772 767
CISD   763 760 755 763     764     763   785 775         648 773 767
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   754 748 747 748 775 762 747 778 752 740 765 770 753   751 743   751 753 744
QCISD(T)         732     732     724 750 755 736   735 726   735 737 726
QCISD(T)=FULL         732   747       724   756 739 727 736   723 639 737  
Coupled Cluster CCD   738 737 730 743 771 759 744 775 748 738 762 765 750   748 740   644 750 740
CCSD         746 774 761 746 777 751 740 764 768 752 742 750 743   750 752  
CCSD=FULL         746         752 742 765 769 756 744 751 749 741 646 753 749
CCSD(T)         731 760 746 731 764 735 723 749 755 736 724 734   720 734 736 725
CCSD(T)=FULL         731           724 750 755 739 726 735 731 722 737 737  
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-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 830 820 844 829 838 842     842
ROHF                 818
density functional BLYP                 735
B1B95                 748
B3LYP 737 737 745 744 748 747     748
B3LYPultrafine                 748
B3PW91                 758
mPW1PW91                 763
M06-2X                 740
PBEPBE                 741
PBEPBEultrafine                 741
PBE1PBE                 761
HSEh1PBE                 760
TPSSh                 754
wB97X-D 744 741 752 747 752 750     753
B97D3                 763
Moller Plesset perturbation MP2 672 704 678 708 686 684     721
MP2=FULL                 721
ROMP2                 727
B2PLYP                 737
B2PLYP=FULL                 737
B2PLYP=FULLultrafine                 737
Configuration interaction CID                 770
CISD                 771
Quadratic configuration interaction QCISD                 749
QCISD(T)                 732
QCISD(T)=FULL                 733
Coupled Cluster CCD                 746
CCSD                 748
CCSD=FULL                 750
CCSD(T)                 732
CCSD(T)=FULL                 733
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.