return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 909 571 633 583 644 655 656 648 663 661 666 419 427 655 663 665 655 663 665  
ROHF   564 625 576 636 647 637 639 655   660 652   648 657 660 648 657 660  
density functional LSDA 905 880 621 590 626 637 631 624 636 639 640 634   636 637 639 632 637 639  
BLYP 931 611 649 618   663 658 652 659 664 663 660   664 662   655 661    
B1B95 904   641 608 650 648 656 647 660 662   658   658 663 663   661 662  
B3LYP 917 599 640 607 648 656 653 646 658 661 662 479 489 657 660 662 653 659 661  
B3LYPultrafine   599     648 656 654 646   661 662 657   657 660   653 660    
B3PW91 912 599 642 610 652 660 659 653 665 666 668 663   661 666   660 666    
mPW1PW91 910 598 641 608 653 661 660 653 663 665 667 662   662 667   659 665    
M06-2X 903 584 284903 591 466 648 647 640 652 654 657 650   650 654   647 654    
PBEPBE 925 606 644 615 651 659 656 648 660 664 664 661 480 661 663 664 657 662 664  
PBEPBEultrafine   606     651 659 656 648   664 664 661   661 663   657 662    
PBE1PBE 910   638 604 449 648 655 647 660 662 664 659   658 662   656 662    
HSEh1PBE 911 388 638 605 648 656 655 647 660 662 664 659   658 647   656 661    
TPSSh 920 603 647 614 656 665 663 656 668 474   667   666 671 672 665 670 672  
wB97X-D 909 593   606   658   650   664   285992   429   665 655   665  
B97D3   431     473       482   488       488     487    
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(T+d)Z
Moller Plesset perturbation MP2 946 598 639 608 441 673 673 443 683 653 658 471 475 666 660 658 657 658 657  
MP2=FULL 947 598 639 608 648 674 674 649 683 653 658 676   667 663 659 659 664 659 665
ROMP2 943   638 607 648 673 673 649 683 653 658 675   666 660   657      
MP3         654   679       660 681   673 661          
MP3=FULL   606 645 616 654 681 680 656 691 655   682   674 665   664 666    
MP4   610     658       694   670 684   677 663   665 660    
MP4=FULL   610     658       694   661     678 666   667 667    
B2PLYP 923 595 639 604 460 661 659 646 665 657 660 662   659 659   653 658    
B2PLYP=FULL 923 595 639 604 647 661 659 646 666 657   662   659 660   653 660    
B2PLYP=FULLultrafine 909 585 636 595 645 654 653 645 658 660   656   655 660   652 659    
Configuration interaction CID   611 648 621 658     660     664     675 665          
CISD   612 650 622 659     661     665     677 666          
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(T+d)Z
Quadratic configuration interaction QCISD   613 651 623 660 684 684 662 695 659 664 686   678 666   667 664    
QCISD(T)         661     663     663 687   680 665   668 663    
QCISD(T)=FULL         661   686             681 669 663 669 669 663  
QCISD(TQ)         661   686       663     680 665 662 668 662 661  
QCISD(TQ)=FULL         661   687             681 669 663 670 669 663  
Coupled Cluster CCD   611 649 621 658 682 682 660 693 657 663 684   676 664   665 662    
CCSD         660 684 684 662 695 658 664 686   677 666 663 667 664 663  
CCSD=FULL         660         660 665 687   679 669 665 669 670 665  
CCSD(T)         661 686 685 663 697 658 663 687   680 665 662 668 662 661  
CCSD(T)=FULL         661           664 688   681 669 663 669 669 663  
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(T+d)Z

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         583 646 594 653 572 581
density functional B3LYP         603 647 613 655 598 606
wB97X-D         604 650 613 657 592 599
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.