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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 520
G3 520
G3B3 578
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 896 648 648 611 631 648 639 632 651 658   651 656 651 658 657 643 654 655
density functional LSDA 849 607 607 568 591 603 578 579 595 612   587   607 599   584 590  
BLYP 863 632 632 596 621 633 604 612 627 643   614   637 628   609 616  
B1B95 828 598 598 565 599 599 595 593 609 623   604   614 616   600 609  
B3LYP 839 606 606 569 602 615 592 593 609 626   600 608 617 614 610 597 605 606
B3LYPultrafine   606     602 615 592 593       600   617 614   597 605  
B3PW91 835 603 603 570 603 617 599 596 613 627   608   618 620   604 613  
mPW1PW91 832 600 600 567 601 616 598 595 612 626   607   617 619   603 612  
M06-2X 837 594 594 559 595 608 591 586 602 618   599   610 606   596 599  
PBEPBE 861 627 627 595 619 631 606 611 627 641   616 622 635 629   611 618  
PBEPBEultrafine   627     619 631 606 611       616   635 629   611 618  
PBE1PBE 835 600 600 565 600 600 596 593 611 625   604   616 617   601 609  
HSEh1PBE 835 600 600 566 600 614 596 593 610 624   603   615 616   601 609  
TPSSh 843 608 608 578 610 623 604 603 619 633   613   625 625 622 610 617 618
wB97X-D 834 602 602 569 602 616 599 596 613 628   611   640 623 621 605 617 618
B97D3 855 628 628 604 628 641 619 622 638 651 629 630   644 642 638 624 633 633
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 820       528 554 531 526 558 555   543 545 563 552 544 533 537 537
MP2=FULL 820       529 555 532 526 558 556   543   563 555 545 533 541 539
MP3         578   626         608   616 613        
MP3=FULL   582 582 545 579 606 591 583 617 609   608   616 615   595 604  
MP4         562       590     575   597 581   564 564  
MP4=FULL         562       590         597 583   565 568  
B2PLYP 822 573 573 526 573 590 567 567 588 600   576   595 590   573 579  
B2PLYP=FULL 822 573 573 526 573 591 567 567 588 600   576   595 591   573 580  
B2PLYP=FULLultrafine 845 601 601 578 611 626 610 606 624 636   619   628 630   615 623  
Configuration interaction CID   607 607 562 593     597                      
CISD   613 613 570 597     599                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD       601 622 648 628 619 651 643   642   657 642   630 630  
QCISD(T)         613     611       633   653 632   623 617  
QCISD(T)=FULL         613   620             653 633 622 623 620  
QCISD(TQ)         610   618             652 629   622    
QCISD(TQ)=FULL         611   618             652     622    
Coupled Cluster CCD   606 606 556 587 613 596 590 622 615   613   624 618   599 606  
CCSD         606         632   629   643 632 624 617 620  
CCSD=FULL         607         632   629   643 634 624 618 622  
CCSD(T)         595 621 602 594 627 620   616   633 620 610 606 605  
CCSD(T)=FULL         595             616   634 622 611 606 608  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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
wB97X-D         562 601 564 601 569 570
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.