National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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
semi-empirical AM1  
PM3  
PM6  
composite G2 557
G3 553
G3B3 555
G4 558
CBS-Q 545
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 717 508 575 506 562 575 565 552 564 577 569 566 564 569 571 560 569 570 560 569
density functional LSDA 732   587 535 572 581 567 553 562 580     567 566   559        
BLYP 754 567 610 560 594 603 586 574 582 602 584 583 588 586   577 585   578 585
B1B95 763 1215 591 533 584 561 572 550 573 585   580 575 583   574 583   575 583
B3LYP 739 551 600 546 585 595 581 567 577 595 579 578 581 580 581 572 580 581 573 580
B3LYPultrafine   551     585 595 581 567   595 579 578 581 580   572 580   573 580
B3PW91 735 547 599 546 587 597 586 574 583 597 586 584 584 587   579 587   579 587
mPW1PW91 402 544 597 543 585 596 584 572 581 596 584 582 582 585   577 585   578 585
M06-2X 724 528 585 523 567 576 565 553 561 577   564 561 566   557 566   558 566
PBEPBE 748 559 606 556 592 602 588 575 584 601 586 585 588 587   580 587   580 587
PBEPBEultrafine   560     593 602 588 575   601 586 585 588 587   580 587   580 587
PBE1PBE 732 596 596 540 583 583 582 569 579 593 581 580 580 582   575 582   575 582
HSEh1PBE 732 543 596 541 583 593 582 569 579 593 582 579 580 582   575 582   575 582
TPSSh 739 549 601 550 590 600 589 576 586 601 588 586 587 589 590 582 589 590 583 589
wB97X-D 733 542 598 542 586 596 585 575 584 596 588 585 7009 588 589 578 589 589 579 589
B97D3 746 572 618 569 604 614 600 587 596 613 597 596 599 599 599 591 598 599 592  
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 749 539 579 533 562 584 573 558 582 581 571 580 580 580 576 570 578 577 571 579
MP2=FULL 749 539 580 534 563 586 575 556 582 584 571 581 582 585 580 573 586 582 573 588
MP3         569   613       576 588 589 586         579 585
MP3=FULL   546 587 541 570 592 581 565 591 589 578 589 590 590   580 591   581 593
MP4   550     572       594   578 591 593 587   581 585   582 586
MP4=FULL   550     573       594   579   594 592   583 593   584 595
B2PLYP 739 543 591 538 575 589 576 562 577 588 575 577 578 578   569 577   570 578
B2PLYP=FULL 739 543 591 538 575 589 576 562 577 589 575 577 579 580   570 579   571 580
B2PLYP=FULLultrafine 739 543 591 538   589 576 562 577 589 575 577       570     571 580
Configuration interaction CID   547 587 541 571     566     578   589 586         580 586
CISD   549 588 543 572     567     579   589 586         581 587
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   551 590 545 573 594 583 569 593 589 580 591 592 588   582 587   582 588
QCISD(T)         574     570     579 593 594 589   582 587   583 588
QCISD(T)=FULL         575   586       580   596 593 587 585 594 589 585 596
QCISD(TQ)         574   584           594 589 584 583 587      
QCISD(TQ)=FULL         575   586           596 593   585        
Coupled Cluster CCD   550 589 543 572 593 582 567 592 588 579 590 591 587   581 586   581 587
CCSD         573 594 583 569 593 589 580 591 592 588 584 582 587 585 582 588
CCSD=FULL         574         592 581 592 593 593 587 584 594 590 584 596
CCSD(T)         574 595 584 570 595 589 579 592 594 589 583 583 587 584 583 588
CCSD(T)=FULL         575           580 594 596 593 587 585 594 589 585 596
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 aug-cc-pVQZ daug-cc-pVDZ 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 493   499   490 494 567   570
density functional LSDA             566    
BLYP             587   586
B1B95             583   583
B3LYP 526   529   526 525 581   581
B3LYPultrafine             581   581
B3PW91             587   588
mPW1PW91             585   586
M06-2X             566   567
PBEPBE             589   588
PBEPBEultrafine             589   588
PBE1PBE             582   583
HSEh1PBE             582   583
TPSSh             589   590
wB97X-D 529   534   523 531 588   589
B97D3             600   599
Moller Plesset perturbation MP2 519   526   523 522 578   579
MP2=FULL             581   582
MP3             584   585
MP3=FULL             587   588
MP4             585   586
MP4=FULL             589   590
B2PLYP             577   578
B2PLYP=FULL             578   579
B2PLYP=FULLultrafine             578   579
Configuration interaction CID             584   585
CISD             584   585
Quadratic configuration interaction QCISD             586   587
QCISD(T)             587   588
QCISD(T)=FULL             590   591
Coupled Cluster CCD             585   587
CCSD             586   587
CCSD=FULL             590   591
CCSD(T)             587   588
CCSD(T)=FULL             590   591
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.