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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Thiosulfeno radical HS2 H2S2+ hydrogen disulfide cation

Bonding changes

Bond type H-S changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 714
G3 711
G3B3 715
CBS-Q 710

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-pCVTZ
hartree fock HF 947 592 686 608 696 707 709 701 716 726 719 716 730 733 718 730 733 734
ROHF   584 671 600 681 692 682 686 701   702 699 708 710 699 707 709 711
density functional LSDA 1021 698 698 673 707 715 714 707 718 724 719 723 723   718 723   724
SVWN   667     707 715 714 707 718 724   723 723   718 723   724
BLYP 1046 699 730 703 737 746 741 733 744 754 747 752 752         753
B1B95 1007 714 714 679 725 725   727 739 744 741 740 746   737 745   748
B3LYP 1023 678 720 685 729 738 735 727 739 747 741 744 747 748 738 745 747 748
B3LYPultrafine         729             744 747   738 745   748
B3PW91 1018 674 717 684 728 737 737 731 743 748 744 743 750         751
mPW1PW91 1012 668 714 679 726 735 735 728 741 746 742 741 748   740 747   750
M06-2X 996 650 -9019 658 711 719 719 714 725 730 726 728 732   725 731   733
PBEPBE 1039 690 721 696 730 739 737 729 741 748 744 746 748   741 746   750
PBEPBEultrafine         730             746 748   741 746   750
PBE1PBE 1013 711 711 675 722 722 731 724 737 742 739 738 744   737 743   746
HSEh1PBE 1014 667 712 676 722 731 707 724 737 742 739 738 744   737 743   746
TPSSh         732   741     751     753          
wB97X-D     713   725   734   741   741 848 748     748    
B97D3   705     749   732   759             764    
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-pCVTZ
Moller Plesset perturbation MP2 1047 688 718 691 726 751 752 729 763 737 759 753 746 742 740 742 740 747
MP2=FULL 1048 688 718 691 726 752 753 729 763 737 760 754 750 743 743 748 742 746
ROMP2 1046 722 722 695 730 756 756 733 767 744 764 758 754   747     755
MP3         731   740                     750
MP3=FULL         731   758                      
MP4   693     735       773   768 763 751   748 746   752
MP4=FULL   693     735       773     764 755   751 753   752
Configuration interaction CID   674 716 682 725     729                   748
CISD   669 716 677 725     728                    
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-pCVTZ
Quadratic configuration interaction QCISD   674 720 681 728 752 753 731 764 737 760 754 747   742 743   748
QCISD(T)         731           765 759 748   745 744   749
Coupled Cluster CCD   687 723 693 731 756 757 735 768 740 763 757 749   746 746   750
CCSD         728           760 755 747 743 743 744   749
CCSD=FULL         729           762 756 751 745 745 750   749
CCSD(T)         732           765 760 749 743 745 744 741 750
CCSD(T)=FULL         732           766 761 753 745 748 750   750
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-pCVTZ

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 613 706 621 709 596 603
density functional B3LYP 683 732 689 736 675 685
Moller Plesset perturbation MP2 693 728 699 730 688 698
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.