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
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  
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 998 751 746 614 734 749 616 729 743 750 728 734 631 740   729 731   623 730 731
B1B95 841 625 625 745 742 742 744 618 755 635   748 632 752   624 746   629   627
B3LYP 857 631 754 745 621 759 624 619 756 760 623 747 758 752 748 743 626 745 750 744 746
B3LYPultrafine   631     621 636 624 741   637 742 747 635 752   623 745   629 744 746
B3PW91 999 632 629 752 751 639 753 748 764 768 753 757 636 635   628 757   759 755 757
mPW1PW91 1003 634 764 756 755 640 758 752 769 772 758 763 768 767   758 761   634 760 633
M06-2X 996 758 749 743 619 748 624 732 633 748 734 741 632 742   624 627   628 625 627
PBEPBE 849 751 621 735 614 629 615 611 626 630 734 739 627 624   734 619   622 617 619
PBEPBEultrafine   751     614 751 615 732   752 734 620 749 624   734 737   622 735 619
PBE1PBE 1005 761 761 621 752 621 755 620 766 769 755 760 766 764   755 759   631 628 759
HSEh1PBE 853 631 761 752 752 768 755 620 766 769 754 630 634 764   755 758   631 757 758
TPSSh 850 630 627 619 621 762 625 744 759 764 624 629 633 758 755 749 752 628 629 627 628
wB97X-D 992 760 630 627 747 762 750 745 639 762 747 635 758 757 754 747 752 634 635 749 635
B97D3 1004 637 635 757 632 646 757 628 770 774 634 762 769 767 763 756 760 760 641 636 761
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 878 705 713 677 717 745 730 718 749 725 713 733 638 725 713 717 713 708 724 718 713
MP2=FULL 957 705 712 677 717 745 730 717 749 725 712 733 738 727 714 717 718 709 725 719 718
ROMP2 960 716 716 676 721 748 734 721 621 600 718 607 742 730   721     603 722 719
MP3         746   675         657 658 644         641    
MP3=FULL         746   764         658 658 647         644    
MP4   645     723       753     644 650 631   630 622   721    
MP4=FULL   645     626       659       650 633   630     631    
B2PLYP 992 740 740 723 733 753 737 617 637 746 617 628 634 627   619 621   625 621 733
B2PLYP=FULL 992 740 740 723 733 636 623 732 752 746 730 741 749 742   619 622   626 733 734
B2PLYP=FULLultrafine 992 628 740 723 617 753 737 617 637 746 730 628 634 742   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   785 651         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   754 748 747 748 775 762 641 778 752 740 765 770 753   751 743   751 753 744
QCISD(T)         732     732     724 653 659 736   735 726   735 737 726
QCISD(T)=FULL         633   747       724   756 642 631 638   723 639 737  
Coupled Cluster CCD   738 737 642 743 771 759 744 775 748 738 762 765 647   645 740   644 646 740
CCSD         638 774 761 746 671 751 740 764 768 752 742 750 743   750 752  
CCSD=FULL         639         644 742 659 663 756 639 644 749 637 646 753 749
CCSD(T)         731 760 648 731 764 735 723 749 755 639 724 734   720 734 736 725
CCSD(T)=FULL         731           724 654 659 739 726 735 731 722 639 737  
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 737 737 745 744 748 624     748
B3LYPultrafine                 628
B3PW91                 758
mPW1PW91                 763
M06-2X                 740
PBEPBE                 741
PBEPBEultrafine                 621
PBE1PBE                 761
HSEh1PBE                 760
TPSSh                 754
wB97X-D 744 741 630 747 752 750     635
B97D3                 640
Moller Plesset perturbation MP2 672 704 678 708 686 684     721
MP2=FULL                 721
ROMP2                 727
B2PLYP                 624
B2PLYP=FULL                 737
B2PLYP=FULLultrafine                 737
Configuration interaction CID                 649
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.