National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 573
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 674 495 495 488 556 575 566 553 573 588 568 575 585 585 574 582 584
ROHF   504 504 497 571 590 548 568 589   584 590 603 604 591 601 603
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 806 603 603 562 608 623 599 594 613 634 601 623 618 615 605 610 612
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 837 626 626 581 623 638 611 608 627 648 614 637 631   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   646   656   652 646 661     655  
B97D3   680     668       672             664  
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 550 645 645 585 656 596 573 863 600 630   481 612 623 261 601 619
MP2=FULL 571 645 645 585 599 586 561 598 610 635 -1937 518 629 627 390 656 623
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   595 595 546 598 622 603 589 620 623 609 626 618   603 608  
QCISD(T)         591           613 633 625   608 613  
Coupled Cluster CCD   593 593 565 601 627 609 600 629 634 617 635 628   615 619  
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 488 551 494 557 497 497
density functional B3LYP 549 595 551 596 563 564
Moller Plesset perturbation MP2 478 600 -1409 601 537 541
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.