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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sulfur atom S HS+ sulfur monohydride cation

Bonding changes

Bond type H-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 647
G3 652
G3B3 653
G4 649
CBS-Q 647

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 cc-pV(T+d)Z
hartree fock HF 909 571 633 583 644 655 656 648 663 661 419 655 663 665 655 663 665  
density functional LSDA 905 880 621 590 626 637 631 624 636 639   636 637 639 632 637 639  
SVWN   409         461       466              
BLYP 931 611 649 618   663 658 652 659 664   664 662          
B1B95 894 868 640 607 649 656 655 647 659 661   658 662 663   660 662  
B3LYP 917 599 640 607 648 656 653 646 658 661 479 657 660 662 653 659 661  
B3LYPultrafine         648                     660    
B3PW91 912 599 642 610 652 660 659 653 665 666   661 666          
mPW1PW91 910 598 641 608 653 661 660 653 663 665   662 667          
M06-2X         466                          
PBEPBE 925 606 644 615 651 659 656 648 660 664   661 663 664     664  
PBE1PBE         449                          
HSEh1PBE   388     632   639           647          
TPSSh         656   663     474     671          
wB97X-D                     285992 429            
B97D3   431     473       482             487    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 946 598 639 608 441 673 673 443 683 653 471 666 660 658 657 658 657  
MP2=FULL 947 598 639 608 648 674 674 649 683 653   667 663 659     659 665
MP3         654                          
MP3=FULL         654   680                      
MP4   610     658       694       663          
B2PLYP         460               659          
Configuration interaction CID   611 648 621 658     660                    
CISD   612 650 622 659     661                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   613 651 623 660 684 684 662 695 659   678 666          
QCISD(T)         661             680 665   668 663    
Coupled Cluster CCD   611 649 621 658 682 682 660 693 657   676 664   665 662    
CCSD         660                          
CCSD(T)                       680 665   668 662    
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 cc-pV(T+d)Z

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 583 646 594 653 572 581
density functional B3LYP 603 647 613 655 598 606
Moller Plesset perturbation MP2 611 645 620 650 603 609
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.