National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen peroxide H2O2 H3O2+ hydrogen peroxide, protonated

Bonding changes

Bond type H-O changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 625
G3 625
G3B3 626
G4 629
CBS-Q 620

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 879 706 706 670 668 687 674 671 683 690 677 683 683 673 679
density functional LSDA 890 705 705 657 663 674 644 652 661 677   672 656 642 646
SVWN                     646        
BLYP 888 714 714 666 674 686 652 665 675 690   684 668    
B1B95 873 698 698 655 671 635 651 623 666 679   671 674 660 665
B3LYP 881 709 709 665 671 685 657 665 675 688 660 682 670 655 660
B3LYPultrafine         671                   660
B3PW91 879 709 709 667 674 687 665 669 678 691   683 676    
mPW1PW91 878 711 708 666 675 689 667 671 679 690   685 679 662 669
M06-2X 878 697 666 663 666 679 658 660 668 682   674 664 656 657
PBEPBE 888 711 711 665 674 687 656 667 677 690   683 672 654 659
HSEh1PBE 879 706 706 665 671 685   667 677 689   681 674 660 665
TPSSh         677   666     693     679    
wB97X-D     712   674   666   680   671 666 679   672
B97D3   717     684       687           673
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 916 708 708 649 659 679   661 678 676 661 682 665 648 651
MP2=FULL 916 708 708 649 659 680 654 661 678 677   683 667 648 654
MP3         665                    
MP3=FULL         665   666                
MP4   714     667       686       672    
Configuration interaction CID   711 711 661 666     669              
CISD   713 713 664 667     670              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   716 716 663 668 690 666 670 687 686   692 676 660 665
QCISD(T)         668             693 675    
Coupled Cluster CCD   710 710 657 665 687 665 668 685 684   689 675 660 665
CCSD         668             691 676    
CCSD(T)         668             693 675 659 662
CCSD(T)=FULL         668               677 659 665
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 aug-cc-pVDZ aug-cc-pVTZ

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 667 664 669 667 670 670
density functional B3LYP 657 662 658 663 662 663
Moller Plesset perturbation MP2 636 644 637 646 641 641
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.