National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen sulfide H2S H3S+ Sulfonium 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 G2 669
G3 666
G3B3 670
G4 674
CBS-Q 664

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 899 620 678 630 688 697 697 693 703 704 708 703 701 707 709 698 706 708 707 710 709 702 710 706
density functional LSDA 914 995 671 643 677 682 679 675 680 686   681 686 682   677 681   690 685 684 685 685  
BLYP 921 659 695 663 699 705 699 694 700 709 704 702 707 704   695 702   711 707 704 707 707  
B1B95 894 687 687 656 695 695 699 696 701 704 704 703 703 704   696 702   707 707 705 703 707  
B3LYP 911 649 690 654 695 701 698 693 699 706 704 701 704 703 704 695 701 703 709 706 704 704 706  
B3LYPultrafine   649     695 701 698 693   706 704 701 704 703   695 701   709 706 704 704 706  
B3PW91 911 650 690 658 698 704 703 700 706 709 709 707 707 709   702 707   711 711 710 707 711  
mPW1PW91 909 648 689 656 697 703 701 698 704 708 708 706 706 708   701 706   710 710 709 706 710  
M06-2X 895 632 678 639 683 689 687 685 691 693   691 693 692   686 691   697 695 694 693 695  
PBEPBE 922 656 692 661 697 703 699 695 701 707 704 703 706 705   697 702   710 707 705 706 707  
PBEPBEultrafine   656     697 703 699 695   707 704 703 706 705   698 702   710 707 705 706 707  
PBE1PBE 910 686 686 653 694 694 698 694 701 705 705 703 703 704   698 703   708 707 705 703 707  
HSEh1PBE 910 645 686 653 694 700 698 694 701 705 704 703 703 704   698 703   708 707 705 703 707  
TPSSh 912 652 694 660 701 707 706 702 709 713 712 710 711 712 713 706 711 713 716 715 713 711 715  
wB97X-D 908 648 689 657 698 704 703 700 706 709 710 707 654 709 710 700 708 709 710 711   705 712  
B97D3 919 669 706 676 713 719 715 710 716 723 719 718 721 720 721 712 718 720 725 723   721 723  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2                           699         712 702 697 708 701  
MP2=FULL                                     713 705 702 708 700  
MP3         695   719         718 714 703         719 706 702 715 706  
MP3=FULL   648 690 654 696 716 715 699 722 700   719 715 708   701 705   720 710 708 716 706  
MP4   650     698       724     720 717 704   701 700   722 707 702 718 706  
MP4=FULL   651     698       724       719 708   703 705   723 710 707 719 706  
B2PLYP                                 698   709 703 701 704 703  
B2PLYP=FULL                                     709 704 702 705 703  
B2PLYP=FULLultrafine                                         702      
Configuration interaction CID   649 691 655 697     701           707         720 710 707 716 710  
CISD     691 656 698     702           708           710 707 717 710  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   652 -3871 658 699 717 716 703 725 703   721 717 707   703     722 710 706 718 709  
QCISD(T)         699     703       722 719 706   702 701   723 708 703 719 708  
QCISD(T)=FULL         699   718           720 710 704 704 707 703 724 712   720 708  
QCISD(TQ)         699   717           719 706   702 701              
QCISD(TQ)=FULL         700                     704 707              
Coupled Cluster CCD   651 692 657 698 716 716 702 724 702   720 717 707   702     721 709 705 717 709  
CCSD         699 717 717 703   703   721 717 707     703 704 722 710 706 718 709  
CCSD=FULL         699         704   722 719 711 706 705 709 706 723 713   719 709  
CCSD(T)         699 718 717 703 725     722 719 706 702 702 701 701 723 708 703 719 708  
CCSD(T)=FULL         -10778             723 720 710   704     725 712 709 720 708  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 631 695 640 698 624 630     710
density functional BLYP                 707
B1B95                 707
B3LYP 650 697 658 701 648 654     706
B3LYPultrafine                 706
B3PW91                 712
mPW1PW91                 711
M06-2X                 695
PBEPBE                 707
PBEPBEultrafine                 707
PBE1PBE                 707
HSEh1PBE                 707
TPSSh                 715
wB97X-D 656 703 665 707 647 652     712
B97D3                 723
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.