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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sulfur dioxide SO2 SO2H+ protonated sulfur dioxide

Bonding changes

Bond type O=S changed by -1
Bond type O-S gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 582
G3 579
G3B3 582
G4 602
CBS-Q 595

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1074 734 680 690 648 667 656 649 665 662   666 652 677 661 665 656
density functional LSDA 990   648 642 623 637 617 613 627 636   624   650 626 627 619
BLYP 1010 710 676 669 651 665 641 642 656 665   650   678 654 650 643
B1B95 984   652 641 642 628 627 621 636 644   649   653 650 650 643
B3LYP 1004 706 672 666 646 661 642 639 654 660   650 641 674 652 650 643
B3LYPultrafine   706     646 661 641 639       650   674 652 650 643
B3PW91 997 703 668 665 646 660 645 639 654 660   653   671 654 654 647
mPW1PW91 997 707 667 665 648 663 647 641 653 659   653   674 657 653 646
M06-2X 1011 703 664 665 641 656 641 634 648 653   646   667 644 649 638
PBEPBE 1003 701 667 663 644 658 639 636 651 659   647 640 671 650 647 641
PBEPBEultrafine   701     644 658 638 636       647   671 650 647 641
PBE1PBE 999   664 662 641 641 641 636 651 656   649   668 650 650 643
HSEh1PBE 999 701 664 662 641 657 623 636 651 656   649   668 650 650 643
TPSSh         647   645     660         654    
wB97X-D     670   646   646   655     656   687 655   649
B97D3   712     659   655   666   647       666   658
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1004 691 659 653 626 653 616 625 656 638   646 629 669 639 634 625
MP2=FULL 1005 692 660 653 626 653 633 626 656 639   647   669 642 635 629
MP3         650   662         676   693 661    
MP3=FULL         649   662                    
MP4   663     633       663     652   675 646 641 631
MP4=FULL   663     633       663         676 648 641 635
B2PLYP         637         650         646   635
B2PLYP=FULLultrafine         647                        
Configuration interaction CID   737 683 689 647     648                  
CISD   714 681 684 647     648                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   729 682 683 648 676 658 648 678 656   671   691 658 660 647
QCISD(T)         645     644       667   689 655 656 642
Coupled Cluster CCD   744 686 697 650 677 660 650 680 658   673   693 660 662 649
CCSD         649         657   672   692 659 661 648
CCSD=FULL         649         657   673   692 661 662 652
CCSD(T)         645 673 654 645 676 653   668   689 655 656 642
CCSD(T)=FULL         645             668   689 657 656 646
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 aug-cc-pVDZ aug-cc-pVTZ

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         673 638 683 646 688 688
density functional B3LYP         650 635 658 642 665 664
Moller Plesset perturbation MP2         635 610 639 616 643 643
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.