return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Ozone O3 O3H+ protonated ozone

Bonding changes

Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 497
G3 497
G3B3 558
G4 572
CBS-Q 532

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
hartree fock HF 896 648 648 611 631 648 639 632 651 658 651 651 658 657 643 654
density functional LSDA 849 607 607 568 591 603 578 579 595 612   607 599   584  
SVWN   607     591   578                  
BLYP 863 632 632 596 621 633 604 612 627 643   637 628   609  
B1B95 812 572 572 536 599 575 570 569 585 600   591 616   600 609
B3LYP 839 606 606 569 602 615 592 593 609 626 600 617 614   597 605
B3LYPultrafine         602   592           614     605
B3PW91 835 603 603 570 603 617 599 596 613 627   618 620   604 613
mPW1PW91 832 604 600 567 605 619 601 598 612 626   620 622   603  
M06-2X     -2758   595         618     606     599
PBEPBE 861 627 627 595 619 631 606 611 627 641   635 629   611 618
PBEPBEultrafine         619   606                  
PBE1PBE         600                      
HSEh1PBE   600     600   596           616      
TPSSh         610   604     633     625      
wB97X-D     602   602   599   613   611 640 623     617
B97D3   628     628   602   638             633
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
Moller Plesset perturbation MP2 820       528 554 506 526 558 555 543 563 552   533 537
MP2=FULL         529 555 532 526 558 556   563 555   533 541
MP3         578   603                  
MP3=FULL         579   591                  
MP4         562               581      
B2PLYP         573         600     590     579
B2PLYP=FULLultrafine         611                      
Configuration interaction CID         593                      
CISD   593     597                      
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
Quadratic configuration interaction QCISD         622 648 628 619   643   657 642   630 630
QCISD(T)         613             653 632   623  
QCISD(TQ)         610                      
Coupled Cluster CCD         587             624 618   599  
CCSD         606         632   643 632   617 620
CCSD=FULL         607         632     634     622
CCSD(T)         595 621 602         633 620   606  
CCSD(T)=FULL         595             634 622      
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

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 598 629 603 633 612 612
density functional B3LYP 551 592 554 592 562 562
Moller Plesset perturbation MP2 496 522   520    
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.