National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 899 620 678 630 688 697 697 693 703 704 703 701 707 709 698 706 708
density functional LSDA 914 995 671 642 677 682 678 675 680 686   686 682   677 681  
SVWN                     681            
BLYP 922 659 695 663 699 705 699 694 700 709   707 704        
B1B95 903 985 688 655 695 680 699 672 701 705   704 704   696 702  
B3LYP 911 649 690 654 695 701 698 693 699 706 701 704 703 704 695 701 703
B3LYPultrafine         695                     702  
B3PW91 911 650 690 658 698 704 703 700 706 709   707 709        
mPW1PW91 909 649 689 656 699 705 703 700 704 708   708 709   701 706  
M06-2X     5555                            
PBEPBE 922 656 692 661 697 703 699 695 701 707   706 705   698 702  
PBE1PBE         694                        
TPSSh         701   706     713     712        
wB97X-D     690   699       707       710     709  
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 937 641 684 647 690 709   694 714 695 711 707 699 697 692 695  
MP2=FULL 938 641 684 647 690 710 709 693 715 696   709 703 698 695 700  
MP3         695                        
MP3=FULL         696   715                    
MP4   650     698       724       704        
B2PLYP                         701        
Configuration interaction CID   649 691 655 697     701                  
CISD     691 656 698     702                  
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   652 -3870 658 699 717 716 703 725 703   717 707   703    
QCISD(T)         699             719 706        
Coupled Cluster CCD   651 692 657 698 716 716 702 724 702   717 707   702    
CCSD         699             717 707        
CCSD(T)         699             719 706   702 701  
CCSD(T)=FULL         -10778             720 710   704    
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 631 695 640 698 624 630
density functional B3LYP 650 697 658 701 648 654
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.