National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
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XIII Vibrations
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XVEntropy 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
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 899 589 653 601 664 674 675 669 682 682 681 678 685 686 676 684 686
ROHF   587 651 598 661 672 672 666 680     676 683 685 674 682 685
density functional LSDA 907 610 659 613 651 662 661 650 663 670   667 669   659 660  
SVWN   610     651   661       658            
BLYP 923 631 670 638 676 683 677 671 680 687   685 684        
B1B95 899 662 662 626 671 687   671 680 684   681 684   676 682  
B3LYP 911 620 664 627 671 679 675 669 679 684 680 681 682 683 674 681 683
B3LYPultrafine         671                     681  
B3PW91 908 620 664 630 674 682 681 676 686 688   685 688        
mPW1PW91 906 619 663 628 675 682 681 676 684 687   686 689        
M06-2X     5528   660                        
PBEPBE 921 627 666 635 673 680 677 671 681 686   684 684        
PBE1PBE         670                        
HSEh1PBE   615     670   676           684        
TPSSh         678   684     692     692        
wB97X-D     662   673   680   685   684 680 688     687  
B97D3   640     690       696             698  
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
Moller Plesset perturbation MP2 937 614 661 623 669 691 691 672 700 675 694 688 681   675 678  
MP2=FULL 938 614 661 623 669 692 691 671 700 675   689 684     683  
ROMP2 936 199 660 622 668 691 690 671 700 674   688 681   675    
MP3         674   697                    
MP3=FULL         675   698                    
MP4   625     677       709       685        
B2PLYP         669   679           681        
B2PLYP=FULL   615     669   680                    
Configuration interaction CID   625 669 633 677     680                  
CISD     669 634 677     681                  
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
Quadratic configuration interaction QCISD   628 -3929 636 679 701 700 682 710 681   698 687        
QCISD(T)         679             700 686   685 682  
Coupled Cluster CCD   626 670 635 678 699 699 681 709 680   697 686   684 683  
CCSD         679                        
CCSD(T)         679             700 686   685 682  
CCSD(T)=FULL         -10754                        
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

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 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.