National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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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 Def2TZVPP 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
hartree fock HF 899 620 678 630 688 697 697 693 703 704 708 703 710 701 707 709 698 706 708 707 710 709 702 710
density functional LSDA 914 995 671 642 677 682 678 675 680 686   681   686 682   677 681     685 684   685
BLYP 922 659 695 663 699 705 699 694 700 709   702   707 704   695 702     707 704   707
B1B95 903   688 655 695 680 699 672 701 705   703   704 704   696 702     707 705   707
B3LYP 911 649 690 654 695 701 698 693 699 706 704 701 707 704 703 704 695 701 703   706 704   706
B3LYPultrafine   649     695 701 698 693       701   704 703   695 702     706 704   706
B3PW91 911 650 690 658 698 704 703 700 706 709   707   707 709   702 708     711 710   711
mPW1PW91 909 649 689 656 699 705 703 700 704 708   706   708 709   701 706     710 709   710
M06-2X 895 632 679 639 683 689 688 685 691 693   692   693 693   687 692     696 694   695
PBEPBE 922 656 692 661 697 703 699 695 701 707 704 703 707 706 705   698 702     707 705   707
PBEPBEultrafine   656     697 703 699 695       703   706 705   698 702     707 705   707
PBE1PBE 910   686 653 694 694 698 694 701 705   703   703 704   698 703     707 705   707
HSEh1PBE 910 646 686 653 694 700 698 694 701 705   703   703 704   698 703     707 705   707
TPSSh   652 694 660 701 707 706 702   713   710   711 712   706 711     715 713   715
wB97X-D 909 648 690 658 699 705 703 701 707 709   707   655 710 710 701 709 710         712
B97D3   669     713   715   716   719       720     718            
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 Def2TZVPP 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
Moller Plesset perturbation MP2 937 641 684 647 690 709   694 714 695   711 702 707 699   692 695   712 702 697 708 701
MP2=FULL 938 641 684 647 690 710 709 693 715 696   712   709 703   695 700   713 705 702 708 700
MP3         695   719         718   714 703           706 702   706
MP3=FULL   648 690 654 696 716 715 699 722 700   719   715 708   701 705     710 708   706
MP4   650     698       724     720   717 704   701 700     707 702   706
MP4=FULL   651     698       724         719 708   703 705     710 707   706
B2PLYP 916 643 687 649 692 703 700 692 704 701   704   704 701   693 698     703 701   703
B2PLYP=FULL 917 643 687 649 692 703 700 692 704 701   704   705 702   693 700     704 702   703
B2PLYP=FULLultrafine 903 636 684 643 691 699 697 692 700 704   701   702 704   695 702           706
Configuration interaction CID   649 691 655 697     701             707           710 707   710
CISD     691 656 698     702             708           710 707   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 Def2TZVPP 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
Quadratic configuration interaction QCISD   652 -3870 658 699 717 716 703 725 703   721   717 707   703       710 706   709
QCISD(T)         699     703       722   719 706   702 701     708 703   708
QCISD(T)=FULL         699   718             720 710 704 704 707 703   712     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       709 705 717 709
CCSD         699 717 717 703   703   721   717 707     703 704   710 706   709
CCSD=FULL         699         704   722   719 711 706 705 709 706   713     709
CCSD(T)         699 718 717 703 725     722   719 706 702 702 701 701   708 703 719 708
CCSD(T)=FULL         -10778             723   720 710   704       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 Def2TZVPP 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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         631 695 640 698 624 630
density functional B3LYP         650 697 658 701 648 654
wB97X-D         656 703 666 707 647 653
Moller Plesset perturbation MP2         649 692 658 694 649 651
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.