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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Acetyl radical CH3CO C2H4O+ ethylene oxide cation

Bonding changes

Bond type H-C changed by +1
Bond type C=O lost 1
Bond type C-O gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 506
G3 507
G3B3 517
G4 519
CBS-Q 502

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 762 625 625 599 598 604 592 466 472 482 590 474 590 571 472 471 473 594
ROHF   625 625 599 596 601 570 585         588 593        
density functional BLYP 834 477 477 460 581 476 447 443 558 475     461 449   445    
B1B95 829 576 576 557 583 565 561 546 562 582     568 573   566    
B3LYP 838 582 582 565 575 580 556 551 556 579 551 551 565 557   553 553  
B3LYPultrafine         575   556             557     553  
B3PW91 838 584 584 569 583 587 569 563 569 588     575 572   567    
mPW1PW91 842 589 585 570 587 592 573 568 570 589     579 576   568    
M06-2X     572   568                          
PBEPBE 836 586     588 593 568 565 570 594 565   579 572        
PBEPBEultrafine         588                          
PBE1PBE         582                          
HSEh1PBE   583     581   567             570        
TPSSh         602   588     607       591        
wB97X-D     579   463   450   563     447 455 455     564  
B97D3   593     593   576   577   573 571   580     575  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   429 429 400 522 420 400 505 403 412   400 404     390    
MP2=FULL 770 429 429 400 405 420 400 389 403       404 405        
MP3         566   591                      
MP3=FULL         565   564                      
MP4   454     433                          
B2PLYP         556   542             543        
B2PLYP=FULL   568     556   542                      
Configuration interaction CID   592 592 566 569     555         567 568        
CISD   593 593 567 571     556         567 568        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   582 582 555 565 579 561 549         562          
QCISD(T)         564               561          
Coupled Cluster CCD   586 586 559 562 578 560 547         560          
CCSD         567 582 564 436         564          
CCSD(T)         451 464 445 433         448 445        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 610 607 609 584 480 480     593
density functional B3LYP 580 582 574 571 565 565     554
PBEPBE                 568
Moller Plesset perturbation MP2 409 407 404 402 395 395     512
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.