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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydroperoxy radical HO2 H2O2+ Hydrogen peroxide cation

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 604
G3 605
G3B3 612
G4 614
CBS-Q 605

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
hartree fock HF 736 552 552 538 596 613 605 595 613 621   608 617 612 618 618 609 615 617
ROHF   545 545   586 603 561 585 603     584   602 608 608 599 605 607
density functional LSDA 885 671 671 620 650 662 636 633 648 666   599   661 649   637 640  
BLYP 881 681 681 630 625 671 641 645 659 677   607   669 657        
B1B95 844 650 650 610 647 635 642 622 653 667   607   658 655   643 648  
B3LYP 854 657 657 612 647 660 637 636 651 666   640 646 658 651 647 638 642 644
B3LYPultrafine         647                 658 651   638 642  
B3PW91 853 656 656 616 651 665 646 641 657 671   611   662 659        
mPW1PW91 846 650 650 611 648 662 644 639 655 668   610   660 658   645 651  
M06-2X 838 637 838 601 640 653 635 627 642 658   637   651 642   637 636  
PBEPBE 883 679 679 631 662 674 648 649 664 680   614 658 672 663   648 653  
PBEPBEultrafine         662                 672 663   648 653  
PBE1PBE 801 595 595 559 571 609 605 597 616 635   608   623 624   611 617  
HSEh1PBE 801 595 595 559 608 623   596 615 634   607   623 623   610 616  
TPSSh         655   649               662        
wB97X-D     652   650   646   656     652   646 661     655  
B97D3   680     668   658   672   661       673     664  
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
Moller Plesset perturbation MP2 895 701 701 592 656 672 647 851 619 659   534 639 480 638 658 287 626 653
MP2=FULL 895 702 702 591 666 669 644 640 640 667   -1937   368 663 663 227 656 658
ROMP2 894 724 724 680 690 711 693 679 705 706       711 701   690    
MP3         644   640                        
MP3=FULL         645   652                        
MP4   696                       497     406 565  
MP4=FULL   696                         637   455 624  
Configuration interaction CID   656 656 609 639     637                      
CISD   648 648 602 635     634                      
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
Quadratic configuration interaction QCISD   646 646 595 637 660 640 633 659 657   609   663 651   637 641  
QCISD(T)         621             613     658   608 613  
Coupled Cluster CCD   673 673 623 644 668 650 644 670 669   617   673 662   650 653  
CCSD         639             652   667 655 648 641 644 644
CCSD=FULL         639             652   667 657 649 642 648 646
CCSD(T)                           670 659 651 642 646 646
CCSD(T)=FULL         623             610   671 662 619 643 617 615
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

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         542 594 544 596 545 545
density functional B3LYP         600 635 601 635 611 611
Moller Plesset perturbation MP2         646 653 648 653 654 655
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.