National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydroxyl radical OH H2O+ water 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 559
G3 560
G4 564
CBS-Q 555

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 cc-pV(T+d)Z
hartree fock HF 769 597 597 563 583 601 589 583 599 603 592 602 599 597 588 594 595 599
ROHF         581                          
density functional SVWN   620     587   570       573              
BLYP 799 626 626 579 595 608 576 585 599 611   610 592         592
B1B95 784 616 616 575 595 606 584 567 600 609   607 599 595 585 591 592 599
B3LYP 788 617 617 574 591 605 579 583 597 608 582 606 592   577 582 583 592
B3LYPultrafine         591                     582    
B3PW91 788 618 618 578 596 610 588 588 603 613   611 600         600
mPW1PW91 786 618 616 577 597 611 590 590 604 612   612 602         602
M06-2X     586   586                          
PBEPBE 802 626     598 612 583 589 604 615   613 598 592     587 598
PBE1PBE         594                          
HSEh1PBE   570     544   536           548          
TPSSh         600   592     617     604          
wB97X-D     617   595       603       602     595    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 806 620 620 572 586 608 587 585 608 603 594 614 597 590 582 585 585 597
MP2=FULL 806 620 620 572 586 608 587 585 608 604   614 599 591     586 599
MP3         589                          
MP3=FULL         589   592                      
MP4   624     591       613       550          
B2PLYP         588               593          
Configuration interaction CID   622 622 575 590     589                    
CISD     623 576 590     589                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   625 625 577 591 613 592 589 613 607   619 601         601
QCISD(T)         592             621 601   586 589   601
Coupled Cluster CCD   624 624 576 590 612 593 589 612 607   618 601   587 591   601
CCSD         591                          
CCSD(T)         592             621 601 593 586 589 589 601
CCSD(T)=FULL         592                 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 cc-pV(T+d)Z

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 560 580 561 583 564 564
density functional B3LYP 563 582 564 583 570 570
Moller Plesset perturbation MP2 562 577 562 579 567 566
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.