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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
hydrogen bromide HBr H2Br+ protonated hydrogen bromide

Bonding changes

Bond type H-Br changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 541
G3B3 555
G4 558

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 437 508 575 506 562 575 565 552   577   566 570 564 569 571 560 569 570
density functional LSDA 732   587 535 572 581 567 553 562 580       567 566   559    
BLYP   567 610 561 594 603 587 574   603       589 586   578    
B1B95 764   592 533 584 561 572 564 573 585       575 583   574 583  
B3LYP 739 551 600 547 585 595 581 567   595   578 582 581 581 582 573 580 581
B3LYPultrafine                                   580  
B3PW91   548 600 546 588 597 586 574   598       584 587   579 587  
mPW1PW91 403 544 598 543 586 596 584 572   596       582 585   577    
M06-2X     583   567         576         566     565  
PBEPBE   559 607 556 593 602 588 575   601     588 588 588   580 587  
PBEPBEultrafine         593                            
PBE1PBE         583                            
HSEh1PBE   543     583   582               583        
TPSSh         591   589     601         589        
wB97X-D     599   586   585   584     585   7009 589     589  
B97D3                     598                
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   539 579 533 562 584 573 558   581   580 579 580 580 576 570 578 577
MP2=FULL   539 580 534 563 586 575 556   584       582 585 580 573 586  
MP3         569   596                        
MP3=FULL         570   581                        
MP4   550     572                   587        
B2PLYP         575         588         578     577  
Configuration interaction CID   547 587 541 571     566                      
CISD   549 588 543 572     567                      
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   551 590 545 573 594 583 569   589       592 588     587  
QCISD(T)         574                            
Coupled Cluster CCD   550 589 543 572 593 582 567   588       591          
CCSD         573         589         588     587  
CCSD=FULL         574         592         593     594  
CCSD(T)         574                 594 589   582 587  
CCSD(T)=FULL         575                 596 593   585 594  
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         493   499   490 494
density functional B3LYP         526   529   526 525
Moller Plesset perturbation MP2         519   526   523 522
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.