National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

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 G2 604
G3 573
G3B3 579
G4 614
CBS-Q 572

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
hartree fock HF 736 552 552 538 596 613 605 595 613 621 608 612 618 618 609 615 617
ROHF   504 504 497 571 590 548 568 589   584 590 603 604 599 601 603
density functional LSDA 836 615 615 567 610 623 597 590 609 633 599 624 615   603 608  
SVWN           662   633 648 667   661 649   637 640  
BLYP 836 629 629 581 649 635 604 604 622 645 607 635 625        
B1B95 796 595 595 559 608 595 604 580 615 634 607 622 622   610 616  
B3LYP 854 657 657 612 647 660 637 636 651 666 601 658 651 647 638 642 644
B3LYPultrafine         647             658 651   638 642  
B3PW91 805 601 601 564 612 627 608 599 618 638 611 626 627        
mPW1PW91 797 595 595 560 609 625 606 597 617 636 610 624 625   612 619  
M06-2X 838 637 2824 601 640 653 635 627 642 658 637 651 642   637 636  
PBEPBE 837 626 626 581 623 638 611 649 627 648 614 672 663   616 622  
PBEPBEultrafine         662             672 663   648 653  
PBE1PBE 801 595 595 559   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       656       661     655  
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
Moller Plesset perturbation MP2 895 701 701 592 656 672 647 863 619 659   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         601   640                    
MP3=FULL         645   652                    
MP4   696     680       592   309 497 595   406 565  
MP4=FULL   696     676       615     555 637   455 624  
Configuration interaction CID   591 591 552 597     593                  
CISD   586 586 547 594     590                  
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
Quadratic configuration interaction QCISD   646 646 595 637 660 640 633 659 657 609 663 651   637 641  
QCISD(T)         591           613 633 625   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         591           610 634 628 619 608 617 615
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
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.