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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) TZVP 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   577 566 564 569 571 560 569 570
density functional LSDA 732 1269 587 535 572 581 567 553 562 580   567 566   559    
SVWN   539     572   567                    
BLYP   567 610 561 594 603 587 574   603   589 586   578    
B1B95 764 1215 592 533 584 561 572 564 573 585   575 583   574 583  
B3LYP 739 551 600 547 585 595 581 567   595 578 581 581 582 573 580 581
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     -24911   567         576     566     565  
PBEPBE   559 607 556 593 602 588 575   601   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  
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
Moller Plesset perturbation MP2   539 579 533 562 584 573 558   581 580 580 580 576 570 578 577
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) TZVP 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) TZVP 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)
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.