National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Mercapto radical HS H2S+ Hydrogen sulfide 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 659
G3 656
G3B3 659
G3MP2 661
G4 661
CBS-Q 656

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 899 589 653 601 664 674 675 669 682 682 686 681 688 678 685 686 676 684 686 684 688 687 679 688
ROHF   587 651 598 661 672 672 666 680     679   676 683 685 674 682 685 682 686 686 677 686
density functional LSDA 907 610 659 613 651 662 661 650 663 670   658   667 669   659 660   666 663 662 661 663
BLYP 923 631 670 638 676 683 677 671 680 687   682   685 684   675 682   690 687 684 685 687
B1B95 899   662 626 671 687 677 671 680 684   681   681 684   676 682   685 686 685 681 686
B3LYP 911 620 664 627 671 679 675 669 679 684 683 680 686 681 682 683 674 681 683 686   684 681 685
B3LYPultrafine   620     671 679 675 669       680   682 682   674 681   686 685 684 681 685
B3PW91 908 620 664 630 674 682 681 676 686 688   685   685 688   681 687   689 691 690 685 691
mPW1PW91 906 619 663 628 675 682 681 676 684 687   685   686 689   680 686   689 690 688 684 690
M06-2X 894 603 655 610 660 667 665 661 671 672   670   671 673   666 672   676 675 674 672 675
PBEPBE 921 627 666 635 673 680 677 671 681 686 684 682 687 684 684   677 682   688 687 685 684 687
PBEPBEultrafine   627     673 680 677 671       682   684 685   677 683   688 687 685 684 687
PBE1PBE 907   661 624 670 670 676 670 681 684   681   681 684   677 683   686 686 685 681 686
HSEh1PBE 907 615 661 624 670 677 676 671 681 684   681   681 684   677 683   686 686 685 681 686
TPSSh   623 669 633 678 685 684 678   692   689   689 692   686 691   694 694 693 690 695
wB97X-D     662   673   680   685     684   680 688     687   687     682  
B97D3   640     690   693   696   699       700     698            
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 937 614 661 623 669 691 691 672 700 675   694 684 688 681 679 675 678 677 693 684 680 689 683
MP2=FULL 938 614 661 623 669 692 691 671 700 675   695   689 684 680 677 683 679 693 686 684 689 682
ROMP2 936   660 622 668 691 690 671 700 674   694   688 681   675     693 683 680 688 683
MP3         674   697         700   694 684         699 686 682 695 686
MP3=FULL         675   698         701   696 687         701 690 688 696 686
MP4   625     677       709     703   698 685   683 681   703 687 683 699 687
MP4=FULL   625     677       710         699 688   685 686   704 690 688 699 687
B2PLYP 916 615 662 623 669 681 679 669 685 680   684   683 681   673 679   687 683 681 683 683
B2PLYP=FULL 916 615 662 623 669 682 680 669 685 680   684   683 682   674 680   688 684 682 683 683
B2PLYP=FULLultrafine                                       684     679  
Configuration interaction CID   625 669 633 677     680                       701 689 686 697 689
CISD     669 634 677     681                       702 690 687 697 690
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   628 -3929 636 679 701 700 682 710 681   704   698 687   685 684   703 690 686 699 689
QCISD(T)         679     683       705   700 686   685 682   705 689 684 701 688
QCISD(T)=FULL         680   702             701 690 684 687 688 684 706     701  
QCISD(TQ)         680   701             700 686 683 685 682            
QCISD(TQ)=FULL         680   702             702 690 684 687 688            
Coupled Cluster CCD   626 670 635 678 699 699 681 709 680   703   697 686   684 683   702 689 685 698 689
CCSD         679         681   704   698 687 685 685 684 684 703 690 686 699 689
CCSD=FULL         679         682   705   700 691 686 687 689 686 704 693 692 699 689
CCSD(T)         679 702 701 683     683 705   700 686 683 685 682 681 705 689 684 701 688
CCSD(T)=FULL         -10754             706   701 690 684 687 688 684 706 692 690 701 688
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         602 670 612 674 594 600
density functional B3LYP         624 672 633 678 621 627
Moller Plesset perturbation MP2         626 669 635 672 623 626
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.